Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.1,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 300,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 300,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.090744
Epoch 1
Validation prc-auc = 0.091316
Epoch 2
Validation prc-auc = 0.095023
Epoch 3
Validation prc-auc = 0.105599
Epoch 4
Loss = 1.2362e+00, PNorm = 29.2066, GNorm = 10.7426, lr_0 = 6.5000e-04
Validation prc-auc = 0.119011
Epoch 5
Validation prc-auc = 0.150186
Epoch 6
Validation prc-auc = 0.176888
Epoch 7
Validation prc-auc = 0.219400
Epoch 8
Validation prc-auc = 0.278850
Epoch 9
Loss = 8.4366e-01, PNorm = 29.2409, GNorm = 9.3151, lr_0 = 9.9743e-04
Validation prc-auc = 0.340347
Epoch 10
Validation prc-auc = 0.359133
Epoch 11
Validation prc-auc = 0.370620
Epoch 12
Validation prc-auc = 0.373318
Epoch 13
Validation prc-auc = 0.377603
Epoch 14
Loss = 6.5560e-01, PNorm = 29.2844, GNorm = 5.7974, lr_0 = 9.8890e-04
Validation prc-auc = 0.384187
Epoch 15
Validation prc-auc = 0.388241
Epoch 16
Validation prc-auc = 0.378410
Epoch 17
Validation prc-auc = 0.367505
Epoch 18
Validation prc-auc = 0.361303
Epoch 19
Loss = 5.0257e-01, PNorm = 29.3325, GNorm = 7.8444, lr_0 = 9.8045e-04
Validation prc-auc = 0.362367
Epoch 20
Validation prc-auc = 0.355735
Epoch 21
Validation prc-auc = 0.356567
Epoch 22
Validation prc-auc = 0.347985
Epoch 23
Validation prc-auc = 0.349518
Epoch 24
Loss = 5.6733e-01, PNorm = 29.3866, GNorm = 7.2604, lr_0 = 9.7207e-04
Validation prc-auc = 0.344044
Epoch 25
Validation prc-auc = 0.395106
Epoch 26
Validation prc-auc = 0.394945
Epoch 27
Validation prc-auc = 0.402409
Epoch 28
Validation prc-auc = 0.402569
Epoch 29
Loss = 5.1731e-01, PNorm = 29.4597, GNorm = 11.2629, lr_0 = 9.6376e-04
Validation prc-auc = 0.402531
Epoch 30
Validation prc-auc = 0.386776
Epoch 31
Validation prc-auc = 0.383361
Epoch 32
Validation prc-auc = 0.385054
Epoch 33
Validation prc-auc = 0.394891
Epoch 34
Loss = 4.4860e-01, PNorm = 29.5326, GNorm = 5.6576, lr_0 = 9.5552e-04
Validation prc-auc = 0.393607
Epoch 35
Validation prc-auc = 0.386512
Epoch 36
Validation prc-auc = 0.375798
Epoch 37
Validation prc-auc = 0.376749
Epoch 38
Validation prc-auc = 0.379185
Epoch 39
Loss = 3.3219e-01, PNorm = 29.6066, GNorm = 7.3262, lr_0 = 9.4735e-04
Validation prc-auc = 0.385323
Epoch 40
Validation prc-auc = 0.408048
Epoch 41
Validation prc-auc = 0.394538
Epoch 42
Validation prc-auc = 0.396307
Epoch 43
Validation prc-auc = 0.386548
Epoch 44
Loss = 3.4779e-01, PNorm = 29.6928, GNorm = 8.2542, lr_0 = 9.3925e-04
Validation prc-auc = 0.377351
Epoch 45
Validation prc-auc = 0.368593
Epoch 46
Validation prc-auc = 0.370786
Epoch 47
Validation prc-auc = 0.360939
Epoch 48
Validation prc-auc = 0.358974
Epoch 49
Loss = 3.1835e-01, PNorm = 29.7784, GNorm = 3.1599, lr_0 = 9.3122e-04
Validation prc-auc = 0.367620
Epoch 50
Validation prc-auc = 0.368802
Epoch 51
Validation prc-auc = 0.376797
Epoch 52
Validation prc-auc = 0.386253
Epoch 53
Validation prc-auc = 0.387157
Epoch 54
Loss = 3.7417e-01, PNorm = 29.9006, GNorm = 2.8468, lr_0 = 9.2326e-04
Validation prc-auc = 0.394418
Epoch 55
Validation prc-auc = 0.390816
Epoch 56
Validation prc-auc = 0.377618
Epoch 57
Validation prc-auc = 0.365909
Epoch 58
Validation prc-auc = 0.372990
Epoch 59
Loss = 3.0438e-01, PNorm = 29.9936, GNorm = 8.2528, lr_0 = 9.1537e-04
Validation prc-auc = 0.376946
Epoch 60
Validation prc-auc = 0.369299
Epoch 61
Validation prc-auc = 0.370144
Epoch 62
Validation prc-auc = 0.372970
Epoch 63
Validation prc-auc = 0.371298
Epoch 64
Loss = 1.8425e-01, PNorm = 30.0951, GNorm = 3.8475, lr_0 = 9.0754e-04
Validation prc-auc = 0.366542
Epoch 65
Validation prc-auc = 0.363254
Epoch 66
Validation prc-auc = 0.361746
Epoch 67
Validation prc-auc = 0.360175
Epoch 68
Validation prc-auc = 0.352543
Epoch 69
Loss = 2.7300e-01, PNorm = 30.2002, GNorm = 8.7868, lr_0 = 8.9978e-04
Validation prc-auc = 0.348848
Epoch 70
Validation prc-auc = 0.351055
Epoch 71
Validation prc-auc = 0.344769
Epoch 72
Validation prc-auc = 0.338828
Epoch 73
Validation prc-auc = 0.337790
Epoch 74
Loss = 2.6144e-01, PNorm = 30.3268, GNorm = 3.7830, lr_0 = 8.9209e-04
Validation prc-auc = 0.342134
Epoch 75
Validation prc-auc = 0.348274
Epoch 76
Validation prc-auc = 0.304358
Epoch 77
Validation prc-auc = 0.307932
Epoch 78
Validation prc-auc = 0.308984
Epoch 79
Loss = 2.9642e-01, PNorm = 30.4223, GNorm = 6.1730, lr_0 = 8.8447e-04
Validation prc-auc = 0.314872
Epoch 80
Validation prc-auc = 0.323852
Epoch 81
Validation prc-auc = 0.323971
Epoch 82
Validation prc-auc = 0.336616
Epoch 83
Validation prc-auc = 0.341203
Epoch 84
Loss = 2.5836e-01, PNorm = 30.5364, GNorm = 2.1024, lr_0 = 8.7691e-04
Validation prc-auc = 0.342034
Epoch 85
Validation prc-auc = 0.339496
Epoch 86
Validation prc-auc = 0.338223
Epoch 87
Validation prc-auc = 0.337335
Epoch 88
Validation prc-auc = 0.340363
Epoch 89
Loss = 2.3615e-01, PNorm = 30.6542, GNorm = 2.6538, lr_0 = 8.6941e-04
Validation prc-auc = 0.338428
Epoch 90
Validation prc-auc = 0.322299
Epoch 91
Validation prc-auc = 0.357564
Epoch 92
Validation prc-auc = 0.353022
Epoch 93
Validation prc-auc = 0.347440
Epoch 94
Loss = 1.8366e-01, PNorm = 30.7631, GNorm = 6.1605, lr_0 = 8.6198e-04
Validation prc-auc = 0.343966
Epoch 95
Validation prc-auc = 0.342902
Epoch 96
Validation prc-auc = 0.280071
Epoch 97
Validation prc-auc = 0.291178
Epoch 98
Validation prc-auc = 0.293153
Epoch 99
Loss = 1.9499e-01, PNorm = 30.8589, GNorm = 2.2931, lr_0 = 8.5461e-04
Validation prc-auc = 0.302767
Epoch 100
Validation prc-auc = 0.316526
Epoch 101
Validation prc-auc = 0.333136
Epoch 102
Validation prc-auc = 0.331995
Epoch 103
Validation prc-auc = 0.338120
Epoch 104
Loss = 1.4675e-01, PNorm = 30.9522, GNorm = 1.9444, lr_0 = 8.4730e-04
Validation prc-auc = 0.328423
Epoch 105
Validation prc-auc = 0.316398
Epoch 106
Validation prc-auc = 0.305598
Epoch 107
Validation prc-auc = 0.303002
Epoch 108
Validation prc-auc = 0.301421
Epoch 109
Loss = 1.4815e-01, PNorm = 31.0539, GNorm = 3.0668, lr_0 = 8.4006e-04
Validation prc-auc = 0.303614
Epoch 110
Validation prc-auc = 0.306802
Epoch 111
Validation prc-auc = 0.315495
Epoch 112
Validation prc-auc = 0.373156
Epoch 113
Validation prc-auc = 0.373791
Epoch 114
Loss = 2.2024e-01, PNorm = 31.1374, GNorm = 2.8554, lr_0 = 8.3288e-04
Validation prc-auc = 0.389821
Epoch 115
Validation prc-auc = 0.392404
Epoch 116
Validation prc-auc = 0.383704
Epoch 117
Validation prc-auc = 0.343258
Epoch 118
Validation prc-auc = 0.402818
Epoch 119
Loss = 1.0993e-01, PNorm = 31.2298, GNorm = 2.1848, lr_0 = 8.2576e-04
Validation prc-auc = 0.413777
Epoch 120
Validation prc-auc = 0.381083
Epoch 121
Validation prc-auc = 0.369697
Epoch 122
Validation prc-auc = 0.373601
Epoch 123
Validation prc-auc = 0.356062
Epoch 124
Loss = 1.8255e-01, PNorm = 31.3131, GNorm = 7.3482, lr_0 = 8.1870e-04
Validation prc-auc = 0.354560
Epoch 125
Validation prc-auc = 0.347378
Epoch 126
Validation prc-auc = 0.312465
Epoch 127
Validation prc-auc = 0.320118
Epoch 128
Validation prc-auc = 0.315885
Epoch 129
Loss = 9.9385e-02, PNorm = 31.4071, GNorm = 3.8004, lr_0 = 8.1170e-04
Validation prc-auc = 0.319756
Epoch 130
Validation prc-auc = 0.325050
Epoch 131
Validation prc-auc = 0.330181
Epoch 132
Validation prc-auc = 0.324084
Epoch 133
Validation prc-auc = 0.323480
Epoch 134
Loss = 1.0551e-01, PNorm = 31.4797, GNorm = 1.7086, lr_0 = 8.0476e-04
Validation prc-auc = 0.319825
Epoch 135
Validation prc-auc = 0.323672
Epoch 136
Validation prc-auc = 0.338718
Epoch 137
Validation prc-auc = 0.358172
Epoch 138
Validation prc-auc = 0.338023
Epoch 139
Loss = 1.3414e-01, PNorm = 31.5604, GNorm = 1.8398, lr_0 = 7.9788e-04
Validation prc-auc = 0.340055
Epoch 140
Validation prc-auc = 0.340563
Epoch 141
Validation prc-auc = 0.337863
Epoch 142
Validation prc-auc = 0.337028
Epoch 143
Validation prc-auc = 0.339119
Epoch 144
Loss = 8.5801e-02, PNorm = 31.6312, GNorm = 1.7571, lr_0 = 7.9106e-04
Validation prc-auc = 0.340492
Epoch 145
Validation prc-auc = 0.322897
Epoch 146
Validation prc-auc = 0.319793
Epoch 147
Validation prc-auc = 0.331752
Epoch 148
Validation prc-auc = 0.359216
Epoch 149
Loss = 7.5083e-02, PNorm = 31.7034, GNorm = 2.6652, lr_0 = 7.8430e-04
Validation prc-auc = 0.424349
Epoch 150
Validation prc-auc = 0.359761
Epoch 151
Validation prc-auc = 0.360197
Epoch 152
Validation prc-auc = 0.414576
Epoch 153
Validation prc-auc = 0.408573
Epoch 154
Loss = 1.1922e-01, PNorm = 31.7516, GNorm = 0.9408, lr_0 = 7.7759e-04
Validation prc-auc = 0.391902
Epoch 155
Validation prc-auc = 0.386958
Epoch 156
Validation prc-auc = 0.376450
Epoch 157
Validation prc-auc = 0.379109
Epoch 158
Validation prc-auc = 0.377042
Epoch 159
Loss = 8.5928e-02, PNorm = 31.8219, GNorm = 2.6263, lr_0 = 7.7095e-04
Validation prc-auc = 0.377464
Epoch 160
Validation prc-auc = 0.378210
Epoch 161
Validation prc-auc = 0.383615
Epoch 162
Validation prc-auc = 0.394557
Epoch 163
Validation prc-auc = 0.327902
Epoch 164
Loss = 1.4802e-01, PNorm = 31.8982, GNorm = 2.5793, lr_0 = 7.6436e-04
Validation prc-auc = 0.340522
Epoch 165
Validation prc-auc = 0.334725
Epoch 166
Validation prc-auc = 0.388576
Epoch 167
Validation prc-auc = 0.358922
Epoch 168
Validation prc-auc = 0.352741
Epoch 169
Loss = 5.3879e-02, PNorm = 31.9768, GNorm = 1.8435, lr_0 = 7.5782e-04
Validation prc-auc = 0.403839
Epoch 170
Validation prc-auc = 0.408067
Epoch 171
Validation prc-auc = 0.407583
Epoch 172
Validation prc-auc = 0.405083
Epoch 173
Validation prc-auc = 0.404144
Epoch 174
Loss = 1.1692e-01, PNorm = 32.0476, GNorm = 3.6760, lr_0 = 7.5134e-04
Validation prc-auc = 0.361516
Epoch 175
Validation prc-auc = 0.367407
Epoch 176
Validation prc-auc = 0.359302
Epoch 177
Validation prc-auc = 0.349128
Epoch 178
Validation prc-auc = 0.337284
Epoch 179
Loss = 1.3949e-01, PNorm = 32.1084, GNorm = 5.3163, lr_0 = 7.4492e-04
Validation prc-auc = 0.327500
Epoch 180
Validation prc-auc = 0.350933
Epoch 181
Validation prc-auc = 0.346075
Epoch 182
Validation prc-auc = 0.357080
Epoch 183
Validation prc-auc = 0.371346
Epoch 184
Loss = 6.3828e-02, PNorm = 32.1680, GNorm = 2.0779, lr_0 = 7.3855e-04
Validation prc-auc = 0.375366
Epoch 185
Validation prc-auc = 0.369344
Epoch 186
Validation prc-auc = 0.363903
Epoch 187
Validation prc-auc = 0.348169
Epoch 188
Validation prc-auc = 0.351185
Epoch 189
Loss = 1.1134e-01, PNorm = 32.2305, GNorm = 3.0369, lr_0 = 7.3224e-04
Validation prc-auc = 0.344402
Epoch 190
Validation prc-auc = 0.331890
Epoch 191
Validation prc-auc = 0.333745
Epoch 192
Validation prc-auc = 0.331640
Epoch 193
Validation prc-auc = 0.326081
Epoch 194
Loss = 1.2221e-01, PNorm = 32.2991, GNorm = 2.5182, lr_0 = 7.2598e-04
Validation prc-auc = 0.310256
Epoch 195
Validation prc-auc = 0.322546
Epoch 196
Validation prc-auc = 0.327599
Epoch 197
Validation prc-auc = 0.339349
Epoch 198
Validation prc-auc = 0.334623
Epoch 199
Loss = 1.1884e-01, PNorm = 32.3468, GNorm = 5.4788, lr_0 = 7.1977e-04
Validation prc-auc = 0.334845
Epoch 200
Validation prc-auc = 0.340122
Epoch 201
Validation prc-auc = 0.345003
Epoch 202
Validation prc-auc = 0.350732
Epoch 203
Validation prc-auc = 0.346477
Epoch 204
Loss = 7.2740e-02, PNorm = 32.4000, GNorm = 2.7780, lr_0 = 7.1362e-04
Validation prc-auc = 0.348129
Epoch 205
Validation prc-auc = 0.357939
Epoch 206
Validation prc-auc = 0.366556
Epoch 207
Validation prc-auc = 0.351188
Epoch 208
Validation prc-auc = 0.338793
Epoch 209
Loss = 8.7406e-02, PNorm = 32.4566, GNorm = 3.3746, lr_0 = 7.0752e-04
Validation prc-auc = 0.336039
Epoch 210
Validation prc-auc = 0.346484
Epoch 211
Validation prc-auc = 0.351688
Epoch 212
Validation prc-auc = 0.351005
Epoch 213
Validation prc-auc = 0.350288
Epoch 214
Loss = 5.4773e-02, PNorm = 32.5018, GNorm = 2.4322, lr_0 = 7.0147e-04
Validation prc-auc = 0.349521
Epoch 215
Validation prc-auc = 0.363045
Epoch 216
Validation prc-auc = 0.362810
Epoch 217
Validation prc-auc = 0.367158
Epoch 218
Validation prc-auc = 0.360525
Epoch 219
Loss = 4.4647e-02, PNorm = 32.5465, GNorm = 1.0357, lr_0 = 6.9548e-04
Validation prc-auc = 0.362071
Epoch 220
Validation prc-auc = 0.365143
Epoch 221
Validation prc-auc = 0.361953
Epoch 222
Validation prc-auc = 0.363977
Epoch 223
Validation prc-auc = 0.358656
Epoch 224
Loss = 8.8150e-02, PNorm = 32.5997, GNorm = 3.4007, lr_0 = 6.8953e-04
Validation prc-auc = 0.358903
Epoch 225
Validation prc-auc = 0.345651
Epoch 226
Validation prc-auc = 0.349491
Epoch 227
Validation prc-auc = 0.336235
Epoch 228
Validation prc-auc = 0.316114
Epoch 229
Loss = 7.5587e-02, PNorm = 32.6462, GNorm = 3.2171, lr_0 = 6.8364e-04
Validation prc-auc = 0.327420
Epoch 230
Validation prc-auc = 0.349950
Epoch 231
Validation prc-auc = 0.381403
Epoch 232
Validation prc-auc = 0.376768
Epoch 233
Validation prc-auc = 0.371465
Epoch 234
Loss = 8.0724e-02, PNorm = 32.6944, GNorm = 1.9030, lr_0 = 6.7779e-04
Validation prc-auc = 0.369362
Epoch 235
Validation prc-auc = 0.414035
Epoch 236
Validation prc-auc = 0.420773
Epoch 237
Validation prc-auc = 0.379107
Epoch 238
Validation prc-auc = 0.371404
Epoch 239
Loss = 7.4994e-02, PNorm = 32.7476, GNorm = 1.4522, lr_0 = 6.7200e-04
Validation prc-auc = 0.367867
Epoch 240
Validation prc-auc = 0.363854
Epoch 241
Validation prc-auc = 0.362242
Epoch 242
Validation prc-auc = 0.359045
Epoch 243
Validation prc-auc = 0.354041
Epoch 244
Loss = 3.3837e-02, PNorm = 32.8035, GNorm = 1.2436, lr_0 = 6.6625e-04
Validation prc-auc = 0.351898
Epoch 245
Validation prc-auc = 0.351541
Epoch 246
Validation prc-auc = 0.392093
Epoch 247
Validation prc-auc = 0.337562
Epoch 248
Validation prc-auc = 0.327932
Epoch 249
Loss = 8.2499e-02, PNorm = 32.8570, GNorm = 3.3114, lr_0 = 6.6056e-04
Validation prc-auc = 0.334399
Epoch 250
Validation prc-auc = 0.336507
Epoch 251
Validation prc-auc = 0.394186
Epoch 252
Validation prc-auc = 0.341138
Epoch 253
Validation prc-auc = 0.334715
Epoch 254
Loss = 4.6327e-02, PNorm = 32.9008, GNorm = 1.6109, lr_0 = 6.5491e-04
Validation prc-auc = 0.345095
Epoch 255
Validation prc-auc = 0.349537
Epoch 256
Validation prc-auc = 0.340086
Epoch 257
Validation prc-auc = 0.346781
Epoch 258
Validation prc-auc = 0.348042
Epoch 259
Loss = 4.6416e-02, PNorm = 32.9513, GNorm = 3.0371, lr_0 = 6.4931e-04
Validation prc-auc = 0.347514
Epoch 260
Validation prc-auc = 0.352861
Epoch 261
Validation prc-auc = 0.397972
Epoch 262
Validation prc-auc = 0.397751
Epoch 263
Validation prc-auc = 0.390947
Epoch 264
Loss = 6.2338e-02, PNorm = 32.9807, GNorm = 2.4383, lr_0 = 6.4376e-04
Validation prc-auc = 0.387947
Epoch 265
Validation prc-auc = 0.388509
Epoch 266
Validation prc-auc = 0.392345
Epoch 267
Validation prc-auc = 0.339781
Epoch 268
Validation prc-auc = 0.341730
Epoch 269
Loss = 5.7593e-02, PNorm = 33.0244, GNorm = 0.7900, lr_0 = 6.3826e-04
Validation prc-auc = 0.334836
Epoch 270
Validation prc-auc = 0.388526
Epoch 271
Validation prc-auc = 0.381524
Epoch 272
Validation prc-auc = 0.374729
Epoch 273
Validation prc-auc = 0.382825
Epoch 274
Loss = 5.1982e-02, PNorm = 33.0659, GNorm = 2.6341, lr_0 = 6.3280e-04
Validation prc-auc = 0.392201
Epoch 275
Validation prc-auc = 0.391460
Epoch 276
Validation prc-auc = 0.400482
Epoch 277
Validation prc-auc = 0.394840
Epoch 278
Validation prc-auc = 0.396253
Epoch 279
Loss = 8.5495e-02, PNorm = 33.1078, GNorm = 1.8679, lr_0 = 6.2739e-04
Validation prc-auc = 0.404188
Epoch 280
Validation prc-auc = 0.398811
Epoch 281
Validation prc-auc = 0.397283
Epoch 282
Validation prc-auc = 0.395960
Epoch 283
Validation prc-auc = 0.397087
Epoch 284
Loss = 7.2414e-02, PNorm = 33.1472, GNorm = 1.4625, lr_0 = 6.2203e-04
Validation prc-auc = 0.392440
Epoch 285
Validation prc-auc = 0.387786
Epoch 286
Validation prc-auc = 0.387877
Epoch 287
Validation prc-auc = 0.389753
Epoch 288
Validation prc-auc = 0.380613
Epoch 289
Loss = 2.0379e-02, PNorm = 33.1854, GNorm = 0.4679, lr_0 = 6.1671e-04
Validation prc-auc = 0.380540
Epoch 290
Validation prc-auc = 0.379985
Epoch 291
Validation prc-auc = 0.376746
Epoch 292
Validation prc-auc = 0.376720
Epoch 293
Validation prc-auc = 0.378111
Epoch 294
Loss = 5.6966e-02, PNorm = 33.2257, GNorm = 1.5679, lr_0 = 6.1144e-04
Validation prc-auc = 0.330022
Epoch 295
Validation prc-auc = 0.327874
Epoch 296
Validation prc-auc = 0.333015
Epoch 297
Validation prc-auc = 0.339531
Epoch 298
Validation prc-auc = 0.337384
Epoch 299
Loss = 5.5581e-02, PNorm = 33.2699, GNorm = 1.2944, lr_0 = 6.0621e-04
Validation prc-auc = 0.335386
Model 0 best validation prc-auc = 0.424349 on epoch 149
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.527942
Ensemble test prc-auc = 0.527942
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.092313
Epoch 1
Validation prc-auc = 0.092908
Epoch 2
Validation prc-auc = 0.095203
Epoch 3
Validation prc-auc = 0.103358
Epoch 4
Loss = 1.0903e+00, PNorm = 29.2105, GNorm = 12.3637, lr_0 = 6.5000e-04
Validation prc-auc = 0.114109
Epoch 5
Validation prc-auc = 0.149589
Epoch 6
Validation prc-auc = 0.198861
Epoch 7
Validation prc-auc = 0.225139
Epoch 8
Validation prc-auc = 0.279969
Epoch 9
Loss = 8.6752e-01, PNorm = 29.2401, GNorm = 6.5609, lr_0 = 9.9743e-04
Validation prc-auc = 0.320110
Epoch 10
Validation prc-auc = 0.357397
Epoch 11
Validation prc-auc = 0.377977
Epoch 12
Validation prc-auc = 0.384378
Epoch 13
Validation prc-auc = 0.391512
Epoch 14
Loss = 7.1848e-01, PNorm = 29.2784, GNorm = 7.3589, lr_0 = 9.8890e-04
Validation prc-auc = 0.391535
Epoch 15
Validation prc-auc = 0.391981
Epoch 16
Validation prc-auc = 0.391434
Epoch 17
Validation prc-auc = 0.389245
Epoch 18
Validation prc-auc = 0.432825
Epoch 19
Loss = 6.1437e-01, PNorm = 29.3275, GNorm = 5.7519, lr_0 = 9.8045e-04
Validation prc-auc = 0.417717
Epoch 20
Validation prc-auc = 0.417181
Epoch 21
Validation prc-auc = 0.415194
Epoch 22
Validation prc-auc = 0.412785
Epoch 23
Validation prc-auc = 0.411852
Epoch 24
Loss = 5.0577e-01, PNorm = 29.3847, GNorm = 6.6386, lr_0 = 9.7207e-04
Validation prc-auc = 0.418545
Epoch 25
Validation prc-auc = 0.419650
Epoch 26
Validation prc-auc = 0.409318
Epoch 27
Validation prc-auc = 0.407834
Epoch 28
Validation prc-auc = 0.370369
Epoch 29
Loss = 4.3085e-01, PNorm = 29.4436, GNorm = 4.0641, lr_0 = 9.6376e-04
Validation prc-auc = 0.360870
Epoch 30
Validation prc-auc = 0.359626
Epoch 31
Validation prc-auc = 0.350041
Epoch 32
Validation prc-auc = 0.340578
Epoch 33
Validation prc-auc = 0.340707
Epoch 34
Loss = 5.2368e-01, PNorm = 29.5160, GNorm = 3.9536, lr_0 = 9.5552e-04
Validation prc-auc = 0.361709
Epoch 35
Validation prc-auc = 0.386815
Epoch 36
Validation prc-auc = 0.388467
Epoch 37
Validation prc-auc = 0.396489
Epoch 38
Validation prc-auc = 0.400596
Epoch 39
Loss = 4.1472e-01, PNorm = 29.6020, GNorm = 6.5247, lr_0 = 9.4735e-04
Validation prc-auc = 0.398170
Epoch 40
Validation prc-auc = 0.390612
Epoch 41
Validation prc-auc = 0.396975
Epoch 42
Validation prc-auc = 0.378143
Epoch 43
Validation prc-auc = 0.377844
Epoch 44
Loss = 3.4655e-01, PNorm = 29.6935, GNorm = 3.4148, lr_0 = 9.3925e-04
Validation prc-auc = 0.374888
Epoch 45
Validation prc-auc = 0.377236
Epoch 46
Validation prc-auc = 0.382375
Epoch 47
Validation prc-auc = 0.385470
Epoch 48
Validation prc-auc = 0.382621
Epoch 49
Loss = 4.1068e-01, PNorm = 29.7919, GNorm = 4.4558, lr_0 = 9.3122e-04
Validation prc-auc = 0.387869
Epoch 50
Validation prc-auc = 0.384988
Epoch 51
Validation prc-auc = 0.373250
Epoch 52
Validation prc-auc = 0.395693
Epoch 53
Validation prc-auc = 0.397201
Epoch 54
Loss = 4.4922e-01, PNorm = 29.8885, GNorm = 4.8626, lr_0 = 9.2326e-04
Validation prc-auc = 0.396772
Epoch 55
Validation prc-auc = 0.392772
Epoch 56
Validation prc-auc = 0.383168
Epoch 57
Validation prc-auc = 0.387757
Epoch 58
Validation prc-auc = 0.387633
Epoch 59
Loss = 4.0137e-01, PNorm = 29.9938, GNorm = 10.2356, lr_0 = 9.1537e-04
Validation prc-auc = 0.383427
Epoch 60
Validation prc-auc = 0.387060
Epoch 61
Validation prc-auc = 0.387698
Epoch 62
Validation prc-auc = 0.394352
Epoch 63
Validation prc-auc = 0.394490
Epoch 64
Loss = 3.0148e-01, PNorm = 30.0880, GNorm = 7.0382, lr_0 = 9.0754e-04
Validation prc-auc = 0.394347
Epoch 65
Validation prc-auc = 0.392844
Epoch 66
Validation prc-auc = 0.386618
Epoch 67
Validation prc-auc = 0.386146
Epoch 68
Validation prc-auc = 0.378015
Epoch 69
Loss = 2.7719e-01, PNorm = 30.1949, GNorm = 4.5198, lr_0 = 8.9978e-04
Validation prc-auc = 0.381264
Epoch 70
Validation prc-auc = 0.372576
Epoch 71
Validation prc-auc = 0.364875
Epoch 72
Validation prc-auc = 0.371853
Epoch 73
Validation prc-auc = 0.380476
Epoch 74
Loss = 3.4475e-01, PNorm = 30.3053, GNorm = 2.8775, lr_0 = 8.9209e-04
Validation prc-auc = 0.372931
Epoch 75
Validation prc-auc = 0.363388
Epoch 76
Validation prc-auc = 0.366966
Epoch 77
Validation prc-auc = 0.360786
Epoch 78
Validation prc-auc = 0.369677
Epoch 79
Loss = 2.1030e-01, PNorm = 30.4147, GNorm = 2.4754, lr_0 = 8.8447e-04
Validation prc-auc = 0.319615
Epoch 80
Validation prc-auc = 0.318629
Epoch 81
Validation prc-auc = 0.314307
Epoch 82
Validation prc-auc = 0.312525
Epoch 83
Validation prc-auc = 0.316721
Epoch 84
Loss = 1.7643e-01, PNorm = 30.5364, GNorm = 4.6689, lr_0 = 8.7691e-04
Validation prc-auc = 0.391249
Epoch 85
Validation prc-auc = 0.411457
Epoch 86
Validation prc-auc = 0.416840
Epoch 87
Validation prc-auc = 0.432678
Epoch 88
Validation prc-auc = 0.434882
Epoch 89
Loss = 1.7982e-01, PNorm = 30.6478, GNorm = 5.6023, lr_0 = 8.6941e-04
Validation prc-auc = 0.437951
Epoch 90
Validation prc-auc = 0.414611
Epoch 91
Validation prc-auc = 0.385558
Epoch 92
Validation prc-auc = 0.383361
Epoch 93
Validation prc-auc = 0.403078
Epoch 94
Loss = 3.1891e-01, PNorm = 30.7418, GNorm = 7.0095, lr_0 = 8.6198e-04
Validation prc-auc = 0.390572
Epoch 95
Validation prc-auc = 0.312546
Epoch 96
Validation prc-auc = 0.319533
Epoch 97
Validation prc-auc = 0.331029
Epoch 98
Validation prc-auc = 0.346411
Epoch 99
Loss = 1.6674e-01, PNorm = 30.8480, GNorm = 5.0083, lr_0 = 8.5461e-04
Validation prc-auc = 0.351461
Epoch 100
Validation prc-auc = 0.344984
Epoch 101
Validation prc-auc = 0.351125
Epoch 102
Validation prc-auc = 0.346833
Epoch 103
Validation prc-auc = 0.362832
Epoch 104
Loss = 1.7514e-01, PNorm = 30.9403, GNorm = 2.9473, lr_0 = 8.4730e-04
Validation prc-auc = 0.360440
Epoch 105
Validation prc-auc = 0.355204
Epoch 106
Validation prc-auc = 0.345846
Epoch 107
Validation prc-auc = 0.340498
Epoch 108
Validation prc-auc = 0.340580
Epoch 109
Loss = 1.7026e-01, PNorm = 31.0196, GNorm = 3.5629, lr_0 = 8.4006e-04
Validation prc-auc = 0.351187
Epoch 110
Validation prc-auc = 0.361927
Epoch 111
Validation prc-auc = 0.355087
Epoch 112
Validation prc-auc = 0.350098
Epoch 113
Validation prc-auc = 0.347334
Epoch 114
Loss = 1.4015e-01, PNorm = 31.1019, GNorm = 3.1438, lr_0 = 8.3288e-04
Validation prc-auc = 0.344761
Epoch 115
Validation prc-auc = 0.341316
Epoch 116
Validation prc-auc = 0.324896
Epoch 117
Validation prc-auc = 0.319184
Epoch 118
Validation prc-auc = 0.330209
Epoch 119
Loss = 1.6137e-01, PNorm = 31.1730, GNorm = 4.1108, lr_0 = 8.2576e-04
Validation prc-auc = 0.378700
Epoch 120
Validation prc-auc = 0.377989
Epoch 121
Validation prc-auc = 0.379636
Epoch 122
Validation prc-auc = 0.375347
Epoch 123
Validation prc-auc = 0.376162
Epoch 124
Loss = 1.7350e-01, PNorm = 31.2607, GNorm = 2.1502, lr_0 = 8.1870e-04
Validation prc-auc = 0.374815
Epoch 125
Validation prc-auc = 0.382593
Epoch 126
Validation prc-auc = 0.381900
Epoch 127
Validation prc-auc = 0.383458
Epoch 128
Validation prc-auc = 0.383230
Epoch 129
Loss = 1.2015e-01, PNorm = 31.3305, GNorm = 3.6059, lr_0 = 8.1170e-04
Validation prc-auc = 0.383516
Epoch 130
Validation prc-auc = 0.379472
Epoch 131
Validation prc-auc = 0.387369
Epoch 132
Validation prc-auc = 0.385889
Epoch 133
Validation prc-auc = 0.391691
Epoch 134
Loss = 1.6969e-01, PNorm = 31.4146, GNorm = 3.3507, lr_0 = 8.0476e-04
Validation prc-auc = 0.337151
Epoch 135
Validation prc-auc = 0.337286
Epoch 136
Validation prc-auc = 0.389690
Epoch 137
Validation prc-auc = 0.390320
Epoch 138
Validation prc-auc = 0.379998
Epoch 139
Loss = 1.0473e-01, PNorm = 31.4923, GNorm = 2.4123, lr_0 = 7.9788e-04
Validation prc-auc = 0.380570
Epoch 140
Validation prc-auc = 0.383788
Epoch 141
Validation prc-auc = 0.391658
Epoch 142
Validation prc-auc = 0.388429
Epoch 143
Validation prc-auc = 0.382819
Epoch 144
Loss = 1.5893e-01, PNorm = 31.5789, GNorm = 2.9800, lr_0 = 7.9106e-04
Validation prc-auc = 0.344087
Epoch 145
Validation prc-auc = 0.364478
Epoch 146
Validation prc-auc = 0.418782
Epoch 147
Validation prc-auc = 0.417093
Epoch 148
Validation prc-auc = 0.409700
Epoch 149
Loss = 1.1705e-01, PNorm = 31.6529, GNorm = 2.2557, lr_0 = 7.8430e-04
Validation prc-auc = 0.349424
Epoch 150
Validation prc-auc = 0.349989
Epoch 151
Validation prc-auc = 0.353308
Epoch 152
Validation prc-auc = 0.389929
Epoch 153
Validation prc-auc = 0.403814
Epoch 154
Loss = 6.9989e-02, PNorm = 31.7353, GNorm = 1.3863, lr_0 = 7.7759e-04
Validation prc-auc = 0.399521
Epoch 155
Validation prc-auc = 0.397979
Epoch 156
Validation prc-auc = 0.396665
Epoch 157
Validation prc-auc = 0.397614
Epoch 158
Validation prc-auc = 0.399163
Epoch 159
Loss = 7.4272e-02, PNorm = 31.8101, GNorm = 2.1663, lr_0 = 7.7095e-04
Validation prc-auc = 0.393330
Epoch 160
Validation prc-auc = 0.390797
Epoch 161
Validation prc-auc = 0.404466
Epoch 162
Validation prc-auc = 0.414708
Epoch 163
Validation prc-auc = 0.371446
Epoch 164
Loss = 7.5774e-02, PNorm = 31.8883, GNorm = 2.3221, lr_0 = 7.6436e-04
Validation prc-auc = 0.373272
Epoch 165
Validation prc-auc = 0.378398
Epoch 166
Validation prc-auc = 0.352711
Epoch 167
Validation prc-auc = 0.354366
Epoch 168
Validation prc-auc = 0.367991
Epoch 169
Loss = 7.0018e-02, PNorm = 31.9471, GNorm = 0.6796, lr_0 = 7.5782e-04
Validation prc-auc = 0.361643
Epoch 170
Validation prc-auc = 0.366745
Epoch 171
Validation prc-auc = 0.351512
Epoch 172
Validation prc-auc = 0.344292
Epoch 173
Validation prc-auc = 0.345878
Epoch 174
Loss = 1.0872e-01, PNorm = 31.9933, GNorm = 4.3697, lr_0 = 7.5134e-04
Validation prc-auc = 0.342349
Epoch 175
Validation prc-auc = 0.356451
Epoch 176
Validation prc-auc = 0.358436
Epoch 177
Validation prc-auc = 0.347943
Epoch 178
Validation prc-auc = 0.342987
Epoch 179
Loss = 1.0140e-01, PNorm = 32.0540, GNorm = 2.5338, lr_0 = 7.4492e-04
Validation prc-auc = 0.331718
Epoch 180
Validation prc-auc = 0.333645
Epoch 181
Validation prc-auc = 0.337046
Epoch 182
Validation prc-auc = 0.343512
Epoch 183
Validation prc-auc = 0.346637
Epoch 184
Loss = 1.0333e-01, PNorm = 32.1196, GNorm = 1.6559, lr_0 = 7.3855e-04
Validation prc-auc = 0.344679
Epoch 185
Validation prc-auc = 0.338793
Epoch 186
Validation prc-auc = 0.344555
Epoch 187
Validation prc-auc = 0.337991
Epoch 188
Validation prc-auc = 0.336549
Epoch 189
Loss = 1.3460e-01, PNorm = 32.1843, GNorm = 3.2772, lr_0 = 7.3224e-04
Validation prc-auc = 0.332820
Epoch 190
Validation prc-auc = 0.314469
Epoch 191
Validation prc-auc = 0.322127
Epoch 192
Validation prc-auc = 0.341720
Epoch 193
Validation prc-auc = 0.345060
Epoch 194
Loss = 9.0968e-02, PNorm = 32.2390, GNorm = 2.6978, lr_0 = 7.2598e-04
Validation prc-auc = 0.352775
Epoch 195
Validation prc-auc = 0.346089
Epoch 196
Validation prc-auc = 0.346006
Epoch 197
Validation prc-auc = 0.353897
Epoch 198
Validation prc-auc = 0.349659
Epoch 199
Loss = 6.1813e-02, PNorm = 32.2871, GNorm = 4.6809, lr_0 = 7.1977e-04
Validation prc-auc = 0.394952
Epoch 200
Validation prc-auc = 0.398902
Epoch 201
Validation prc-auc = 0.335623
Epoch 202
Validation prc-auc = 0.327454
Epoch 203
Validation prc-auc = 0.322848
Epoch 204
Loss = 4.4464e-02, PNorm = 32.3418, GNorm = 0.8129, lr_0 = 7.1362e-04
Validation prc-auc = 0.322224
Epoch 205
Validation prc-auc = 0.376684
Epoch 206
Validation prc-auc = 0.370803
Epoch 207
Validation prc-auc = 0.353342
Epoch 208
Validation prc-auc = 0.319754
Epoch 209
Loss = 1.3332e-01, PNorm = 32.4162, GNorm = 3.1436, lr_0 = 7.0752e-04
Validation prc-auc = 0.335877
Epoch 210
Validation prc-auc = 0.359721
Epoch 211
Validation prc-auc = 0.377003
Epoch 212
Validation prc-auc = 0.370790
Epoch 213
Validation prc-auc = 0.319346
Epoch 214
Loss = 4.1455e-02, PNorm = 32.4873, GNorm = 1.3189, lr_0 = 7.0147e-04
Validation prc-auc = 0.323276
Epoch 215
Validation prc-auc = 0.331362
Epoch 216
Validation prc-auc = 0.334086
Epoch 217
Validation prc-auc = 0.335053
Epoch 218
Validation prc-auc = 0.350882
Epoch 219
Loss = 6.4506e-02, PNorm = 32.5548, GNorm = 1.0937, lr_0 = 6.9548e-04
Validation prc-auc = 0.351995
Epoch 220
Validation prc-auc = 0.350975
Epoch 221
Validation prc-auc = 0.358831
Epoch 222
Validation prc-auc = 0.357885
Epoch 223
Validation prc-auc = 0.351994
Epoch 224
Loss = 9.4806e-02, PNorm = 32.6132, GNorm = 2.7231, lr_0 = 6.8953e-04
Validation prc-auc = 0.349606
Epoch 225
Validation prc-auc = 0.345989
Epoch 226
Validation prc-auc = 0.342523
Epoch 227
Validation prc-auc = 0.337261
Epoch 228
Validation prc-auc = 0.332135
Epoch 229
Loss = 4.3012e-02, PNorm = 32.6627, GNorm = 1.8402, lr_0 = 6.8364e-04
Validation prc-auc = 0.336459
Epoch 230
Validation prc-auc = 0.319891
Epoch 231
Validation prc-auc = 0.317125
Epoch 232
Validation prc-auc = 0.316376
Epoch 233
Validation prc-auc = 0.318894
Epoch 234
Loss = 5.5707e-02, PNorm = 32.7084, GNorm = 1.8627, lr_0 = 6.7779e-04
Validation prc-auc = 0.314358
Epoch 235
Validation prc-auc = 0.312015
Epoch 236
Validation prc-auc = 0.313805
Epoch 237
Validation prc-auc = 0.326954
Epoch 238
Validation prc-auc = 0.322482
Epoch 239
Loss = 8.5581e-02, PNorm = 32.7602, GNorm = 2.3217, lr_0 = 6.7200e-04
Validation prc-auc = 0.307500
Epoch 240
Validation prc-auc = 0.321863
Epoch 241
Validation prc-auc = 0.331207
Epoch 242
Validation prc-auc = 0.324061
Epoch 243
Validation prc-auc = 0.307347
Epoch 244
Loss = 8.3292e-02, PNorm = 32.8146, GNorm = 5.3620, lr_0 = 6.6625e-04
Validation prc-auc = 0.327088
Epoch 245
Validation prc-auc = 0.329762
Epoch 246
Validation prc-auc = 0.347830
Epoch 247
Validation prc-auc = 0.339399
Epoch 248
Validation prc-auc = 0.336490
Epoch 249
Loss = 8.6105e-02, PNorm = 32.8657, GNorm = 6.5389, lr_0 = 6.6056e-04
Validation prc-auc = 0.344518
Epoch 250
Validation prc-auc = 0.352564
Epoch 251
Validation prc-auc = 0.348282
Epoch 252
Validation prc-auc = 0.338060
Epoch 253
Validation prc-auc = 0.324594
Epoch 254
Loss = 4.2098e-02, PNorm = 32.9099, GNorm = 0.7895, lr_0 = 6.5491e-04
Validation prc-auc = 0.328586
Epoch 255
Validation prc-auc = 0.375585
Epoch 256
Validation prc-auc = 0.314800
Epoch 257
Validation prc-auc = 0.316483
Epoch 258
Validation prc-auc = 0.314534
Epoch 259
Loss = 6.0109e-02, PNorm = 32.9655, GNorm = 2.1276, lr_0 = 6.4931e-04
Validation prc-auc = 0.317504
Epoch 260
Validation prc-auc = 0.322098
Epoch 261
Validation prc-auc = 0.327125
Epoch 262
Validation prc-auc = 0.321641
Epoch 263
Validation prc-auc = 0.317522
Epoch 264
Loss = 5.2354e-02, PNorm = 33.0212, GNorm = 2.8341, lr_0 = 6.4376e-04
Validation prc-auc = 0.327024
Epoch 265
Validation prc-auc = 0.337923
Epoch 266
Validation prc-auc = 0.335906
Epoch 267
Validation prc-auc = 0.329448
Epoch 268
Validation prc-auc = 0.325535
Epoch 269
Loss = 4.7929e-02, PNorm = 33.0754, GNorm = 0.6590, lr_0 = 6.3826e-04
Validation prc-auc = 0.328225
Epoch 270
Validation prc-auc = 0.386517
Epoch 271
Validation prc-auc = 0.329730
Epoch 272
Validation prc-auc = 0.329552
Epoch 273
Validation prc-auc = 0.322407
Epoch 274
Loss = 6.3921e-02, PNorm = 33.1250, GNorm = 2.1113, lr_0 = 6.3280e-04
Validation prc-auc = 0.314906
Epoch 275
Validation prc-auc = 0.322600
Epoch 276
Validation prc-auc = 0.326825
Epoch 277
Validation prc-auc = 0.328674
Epoch 278
Validation prc-auc = 0.321869
Epoch 279
Loss = 5.4552e-02, PNorm = 33.1660, GNorm = 1.6975, lr_0 = 6.2739e-04
Validation prc-auc = 0.316417
Epoch 280
Validation prc-auc = 0.315125
Epoch 281
Validation prc-auc = 0.319567
Epoch 282
Validation prc-auc = 0.323136
Epoch 283
Validation prc-auc = 0.319509
Epoch 284
Loss = 7.3835e-02, PNorm = 33.2084, GNorm = 1.0345, lr_0 = 6.2203e-04
Validation prc-auc = 0.313618
Epoch 285
Validation prc-auc = 0.314648
Epoch 286
Validation prc-auc = 0.312351
Epoch 287
Validation prc-auc = 0.330259
Epoch 288
Validation prc-auc = 0.335881
Epoch 289
Loss = 5.4488e-02, PNorm = 33.2623, GNorm = 1.3544, lr_0 = 6.1671e-04
Validation prc-auc = 0.329996
Epoch 290
Validation prc-auc = 0.327613
Epoch 291
Validation prc-auc = 0.326934
Epoch 292
Validation prc-auc = 0.332130
Epoch 293
Validation prc-auc = 0.326510
Epoch 294
Loss = 5.6929e-02, PNorm = 33.3024, GNorm = 0.6610, lr_0 = 6.1144e-04
Validation prc-auc = 0.328899
Epoch 295
Validation prc-auc = 0.326200
Epoch 296
Validation prc-auc = 0.330673
Epoch 297
Validation prc-auc = 0.339718
Epoch 298
Validation prc-auc = 0.341648
Epoch 299
Loss = 6.0411e-02, PNorm = 33.3394, GNorm = 2.7286, lr_0 = 6.0621e-04
Validation prc-auc = 0.326224
Model 0 best validation prc-auc = 0.437951 on epoch 89
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.550599
Ensemble test prc-auc = 0.550599
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.090541
Epoch 1
Validation prc-auc = 0.089207
Epoch 2
Validation prc-auc = 0.091195
Epoch 3
Validation prc-auc = 0.095677
Epoch 4
Loss = 1.2771e+00, PNorm = 29.2066, GNorm = 10.3973, lr_0 = 6.5000e-04
Validation prc-auc = 0.104167
Epoch 5
Validation prc-auc = 0.125129
Epoch 6
Validation prc-auc = 0.164662
Epoch 7
Validation prc-auc = 0.182077
Epoch 8
Validation prc-auc = 0.224387
Epoch 9
Loss = 8.5174e-01, PNorm = 29.2381, GNorm = 8.1658, lr_0 = 9.9743e-04
Validation prc-auc = 0.256302
Epoch 10
Validation prc-auc = 0.325712
Epoch 11
Validation prc-auc = 0.352398
Epoch 12
Validation prc-auc = 0.372021
Epoch 13
Validation prc-auc = 0.371506
Epoch 14
Loss = 6.1304e-01, PNorm = 29.2792, GNorm = 6.5540, lr_0 = 9.8890e-04
Validation prc-auc = 0.374363
Epoch 15
Validation prc-auc = 0.432662
Epoch 16
Validation prc-auc = 0.382750
Epoch 17
Validation prc-auc = 0.374921
Epoch 18
Validation prc-auc = 0.373478
Epoch 19
Loss = 5.8809e-01, PNorm = 29.3288, GNorm = 6.3103, lr_0 = 9.8045e-04
Validation prc-auc = 0.372149
Epoch 20
Validation prc-auc = 0.372312
Epoch 21
Validation prc-auc = 0.370489
Epoch 22
Validation prc-auc = 0.362196
Epoch 23
Validation prc-auc = 0.361393
Epoch 24
Loss = 5.8016e-01, PNorm = 29.3803, GNorm = 8.3444, lr_0 = 9.7207e-04
Validation prc-auc = 0.406276
Epoch 25
Validation prc-auc = 0.404360
Epoch 26
Validation prc-auc = 0.416747
Epoch 27
Validation prc-auc = 0.419657
Epoch 28
Validation prc-auc = 0.427895
Epoch 29
Loss = 5.2876e-01, PNorm = 29.4407, GNorm = 3.8330, lr_0 = 9.6376e-04
Validation prc-auc = 0.449220
Epoch 30
Validation prc-auc = 0.454275
Epoch 31
Validation prc-auc = 0.453039
Epoch 32
Validation prc-auc = 0.453645
Epoch 33
Validation prc-auc = 0.444422
Epoch 34
Loss = 3.4545e-01, PNorm = 29.5224, GNorm = 3.3017, lr_0 = 9.5552e-04
Validation prc-auc = 0.442896
Epoch 35
Validation prc-auc = 0.437240
Epoch 36
Validation prc-auc = 0.415567
Epoch 37
Validation prc-auc = 0.402478
Epoch 38
Validation prc-auc = 0.390901
Epoch 39
Loss = 3.7952e-01, PNorm = 29.6066, GNorm = 6.7528, lr_0 = 9.4735e-04
Validation prc-auc = 0.382643
Epoch 40
Validation prc-auc = 0.376130
Epoch 41
Validation prc-auc = 0.361074
Epoch 42
Validation prc-auc = 0.365544
Epoch 43
Validation prc-auc = 0.350331
Epoch 44
Loss = 4.4116e-01, PNorm = 29.7002, GNorm = 4.9018, lr_0 = 9.3925e-04
Validation prc-auc = 0.351001
Epoch 45
Validation prc-auc = 0.349378
Epoch 46
Validation prc-auc = 0.361174
Epoch 47
Validation prc-auc = 0.377325
Epoch 48
Validation prc-auc = 0.379229
Epoch 49
Loss = 3.4219e-01, PNorm = 29.7946, GNorm = 4.6801, lr_0 = 9.3122e-04
Validation prc-auc = 0.382424
Epoch 50
Validation prc-auc = 0.385948
Epoch 51
Validation prc-auc = 0.372737
Epoch 52
Validation prc-auc = 0.371114
Epoch 53
Validation prc-auc = 0.371576
Epoch 54
Loss = 3.6588e-01, PNorm = 29.8846, GNorm = 4.4449, lr_0 = 9.2326e-04
Validation prc-auc = 0.376785
Epoch 55
Validation prc-auc = 0.383404
Epoch 56
Validation prc-auc = 0.385700
Epoch 57
Validation prc-auc = 0.383515
Epoch 58
Validation prc-auc = 0.377441
Epoch 59
Loss = 3.1913e-01, PNorm = 29.9771, GNorm = 2.6711, lr_0 = 9.1537e-04
Validation prc-auc = 0.372941
Epoch 60
Validation prc-auc = 0.359057
Epoch 61
Validation prc-auc = 0.352236
Epoch 62
Validation prc-auc = 0.347321
Epoch 63
Validation prc-auc = 0.341040
Epoch 64
Loss = 2.1591e-01, PNorm = 30.0592, GNorm = 2.5883, lr_0 = 9.0754e-04
Validation prc-auc = 0.338527
Epoch 65
Validation prc-auc = 0.329010
Epoch 66
Validation prc-auc = 0.331020
Epoch 67
Validation prc-auc = 0.332385
Epoch 68
Validation prc-auc = 0.341734
Epoch 69
Loss = 2.3735e-01, PNorm = 30.1526, GNorm = 4.4759, lr_0 = 8.9978e-04
Validation prc-auc = 0.346410
Epoch 70
Validation prc-auc = 0.348840
Epoch 71
Validation prc-auc = 0.351231
Epoch 72
Validation prc-auc = 0.352063
Epoch 73
Validation prc-auc = 0.360574
Epoch 74
Loss = 1.7850e-01, PNorm = 30.2409, GNorm = 3.9889, lr_0 = 8.9209e-04
Validation prc-auc = 0.322736
Epoch 75
Validation prc-auc = 0.327750
Epoch 76
Validation prc-auc = 0.327918
Epoch 77
Validation prc-auc = 0.314610
Epoch 78
Validation prc-auc = 0.359763
Epoch 79
Loss = 2.3534e-01, PNorm = 30.3355, GNorm = 4.1869, lr_0 = 8.8447e-04
Validation prc-auc = 0.337996
Epoch 80
Validation prc-auc = 0.343644
Epoch 81
Validation prc-auc = 0.342208
Epoch 82
Validation prc-auc = 0.339965
Epoch 83
Validation prc-auc = 0.344838
Epoch 84
Loss = 3.1928e-01, PNorm = 30.4276, GNorm = 3.8800, lr_0 = 8.7691e-04
Validation prc-auc = 0.343119
Epoch 85
Validation prc-auc = 0.342994
Epoch 86
Validation prc-auc = 0.346220
Epoch 87
Validation prc-auc = 0.348316
Epoch 88
Validation prc-auc = 0.303457
Epoch 89
Loss = 2.4964e-01, PNorm = 30.5110, GNorm = 3.6061, lr_0 = 8.6941e-04
Validation prc-auc = 0.313168
Epoch 90
Validation prc-auc = 0.318693
Epoch 91
Validation prc-auc = 0.325251
Epoch 92
Validation prc-auc = 0.374130
Epoch 93
Validation prc-auc = 0.318045
Epoch 94
Loss = 1.5180e-01, PNorm = 30.6108, GNorm = 5.1189, lr_0 = 8.6198e-04
Validation prc-auc = 0.316387
Epoch 95
Validation prc-auc = 0.314553
Epoch 96
Validation prc-auc = 0.317902
Epoch 97
Validation prc-auc = 0.307304
Epoch 98
Validation prc-auc = 0.310095
Epoch 99
Loss = 1.6869e-01, PNorm = 30.6821, GNorm = 4.2782, lr_0 = 8.5461e-04
Validation prc-auc = 0.300115
Epoch 100
Validation prc-auc = 0.300948
Epoch 101
Validation prc-auc = 0.300687
Epoch 102
Validation prc-auc = 0.302417
Epoch 103
Validation prc-auc = 0.298042
Epoch 104
Loss = 2.8292e-01, PNorm = 30.7508, GNorm = 5.2586, lr_0 = 8.4730e-04
Validation prc-auc = 0.308007
Epoch 105
Validation prc-auc = 0.312780
Epoch 106
Validation prc-auc = 0.316395
Epoch 107
Validation prc-auc = 0.324264
Epoch 108
Validation prc-auc = 0.322244
Epoch 109
Loss = 2.3200e-01, PNorm = 30.8400, GNorm = 4.6205, lr_0 = 8.4006e-04
Validation prc-auc = 0.322390
Epoch 110
Validation prc-auc = 0.329105
Epoch 111
Validation prc-auc = 0.327510
Epoch 112
Validation prc-auc = 0.311325
Epoch 113
Validation prc-auc = 0.299838
Epoch 114
Loss = 1.7197e-01, PNorm = 30.9062, GNorm = 5.1390, lr_0 = 8.3288e-04
Validation prc-auc = 0.302917
Epoch 115
Validation prc-auc = 0.307257
Epoch 116
Validation prc-auc = 0.303166
Epoch 117
Validation prc-auc = 0.302323
Epoch 118
Validation prc-auc = 0.312186
Epoch 119
Loss = 1.1096e-01, PNorm = 30.9983, GNorm = 1.2417, lr_0 = 8.2576e-04
Validation prc-auc = 0.301757
Epoch 120
Validation prc-auc = 0.307768
Epoch 121
Validation prc-auc = 0.304870
Epoch 122
Validation prc-auc = 0.309628
Epoch 123
Validation prc-auc = 0.319854
Epoch 124
Loss = 1.0901e-01, PNorm = 31.0788, GNorm = 3.1507, lr_0 = 8.1870e-04
Validation prc-auc = 0.326372
Epoch 125
Validation prc-auc = 0.331807
Epoch 126
Validation prc-auc = 0.323609
Epoch 127
Validation prc-auc = 0.321212
Epoch 128
Validation prc-auc = 0.319868
Epoch 129
Loss = 1.3581e-01, PNorm = 31.1509, GNorm = 4.7479, lr_0 = 8.1170e-04
Validation prc-auc = 0.330058
Epoch 130
Validation prc-auc = 0.326826
Epoch 131
Validation prc-auc = 0.323669
Epoch 132
Validation prc-auc = 0.323437
Epoch 133
Validation prc-auc = 0.323832
Epoch 134
Loss = 1.4801e-01, PNorm = 31.2177, GNorm = 3.8233, lr_0 = 8.0476e-04
Validation prc-auc = 0.323435
Epoch 135
Validation prc-auc = 0.325264
Epoch 136
Validation prc-auc = 0.317525
Epoch 137
Validation prc-auc = 0.309562
Epoch 138
Validation prc-auc = 0.302020
Epoch 139
Loss = 1.9657e-01, PNorm = 31.2937, GNorm = 4.1642, lr_0 = 7.9788e-04
Validation prc-auc = 0.296011
Epoch 140
Validation prc-auc = 0.295226
Epoch 141
Validation prc-auc = 0.289322
Epoch 142
Validation prc-auc = 0.286278
Epoch 143
Validation prc-auc = 0.283709
Epoch 144
Loss = 1.3458e-01, PNorm = 31.3691, GNorm = 2.3196, lr_0 = 7.9106e-04
Validation prc-auc = 0.282659
Epoch 145
Validation prc-auc = 0.283608
Epoch 146
Validation prc-auc = 0.287070
Epoch 147
Validation prc-auc = 0.295836
Epoch 148
Validation prc-auc = 0.297024
Epoch 149
Loss = 1.0801e-01, PNorm = 31.4544, GNorm = 1.9908, lr_0 = 7.8430e-04
Validation prc-auc = 0.299716
Epoch 150
Validation prc-auc = 0.306015
Epoch 151
Validation prc-auc = 0.308423
Epoch 152
Validation prc-auc = 0.308938
Epoch 153
Validation prc-auc = 0.315547
Epoch 154
Loss = 1.0089e-01, PNorm = 31.5409, GNorm = 2.0939, lr_0 = 7.7759e-04
Validation prc-auc = 0.322170
Epoch 155
Validation prc-auc = 0.331881
Epoch 156
Validation prc-auc = 0.333191
Epoch 157
Validation prc-auc = 0.326404
Epoch 158
Validation prc-auc = 0.316607
Epoch 159
Loss = 1.4938e-01, PNorm = 31.6190, GNorm = 6.8725, lr_0 = 7.7095e-04
Validation prc-auc = 0.323260
Epoch 160
Validation prc-auc = 0.328628
Epoch 161
Validation prc-auc = 0.326085
Epoch 162
Validation prc-auc = 0.327620
Epoch 163
Validation prc-auc = 0.315652
Epoch 164
Loss = 1.0837e-01, PNorm = 31.6783, GNorm = 4.5022, lr_0 = 7.6436e-04
Validation prc-auc = 0.316497
Epoch 165
Validation prc-auc = 0.310675
Epoch 166
Validation prc-auc = 0.305145
Epoch 167
Validation prc-auc = 0.300898
Epoch 168
Validation prc-auc = 0.297188
Epoch 169
Loss = 9.6188e-02, PNorm = 31.7405, GNorm = 1.7553, lr_0 = 7.5782e-04
Validation prc-auc = 0.292275
Epoch 170
Validation prc-auc = 0.293035
Epoch 171
Validation prc-auc = 0.299154
Epoch 172
Validation prc-auc = 0.309695
Epoch 173
Validation prc-auc = 0.318106
Epoch 174
Loss = 9.1610e-02, PNorm = 31.8054, GNorm = 2.1633, lr_0 = 7.5134e-04
Validation prc-auc = 0.319921
Epoch 175
Validation prc-auc = 0.321893
Epoch 176
Validation prc-auc = 0.331716
Epoch 177
Validation prc-auc = 0.336486
Epoch 178
Validation prc-auc = 0.340329
Epoch 179
Loss = 1.0995e-01, PNorm = 31.8714, GNorm = 1.9343, lr_0 = 7.4492e-04
Validation prc-auc = 0.330801
Epoch 180
Validation prc-auc = 0.327698
Epoch 181
Validation prc-auc = 0.331765
Epoch 182
Validation prc-auc = 0.325174
Epoch 183
Validation prc-auc = 0.326960
Epoch 184
Loss = 1.1371e-01, PNorm = 31.9284, GNorm = 2.4779, lr_0 = 7.3855e-04
Validation prc-auc = 0.316733
Epoch 185
Validation prc-auc = 0.318313
Epoch 186
Validation prc-auc = 0.315769
Epoch 187
Validation prc-auc = 0.318298
Epoch 188
Validation prc-auc = 0.316631
Epoch 189
Loss = 1.3462e-01, PNorm = 31.9974, GNorm = 1.5848, lr_0 = 7.3224e-04
Validation prc-auc = 0.309049
Epoch 190
Validation prc-auc = 0.304413
Epoch 191
Validation prc-auc = 0.312630
Epoch 192
Validation prc-auc = 0.315524
Epoch 193
Validation prc-auc = 0.319424
Epoch 194
Loss = 9.0834e-02, PNorm = 32.0641, GNorm = 1.8959, lr_0 = 7.2598e-04
Validation prc-auc = 0.313992
Epoch 195
Validation prc-auc = 0.310241
Epoch 196
Validation prc-auc = 0.309659
Epoch 197
Validation prc-auc = 0.313381
Epoch 198
Validation prc-auc = 0.312542
Epoch 199
Loss = 1.6769e-01, PNorm = 32.1246, GNorm = 2.6156, lr_0 = 7.1977e-04
Validation prc-auc = 0.316199
Epoch 200
Validation prc-auc = 0.319956
Epoch 201
Validation prc-auc = 0.324893
Epoch 202
Validation prc-auc = 0.330373
Epoch 203
Validation prc-auc = 0.340711
Epoch 204
Loss = 7.9314e-02, PNorm = 32.1880, GNorm = 4.3807, lr_0 = 7.1362e-04
Validation prc-auc = 0.350797
Epoch 205
Validation prc-auc = 0.352416
Epoch 206
Validation prc-auc = 0.345637
Epoch 207
Validation prc-auc = 0.336691
Epoch 208
Validation prc-auc = 0.343024
Epoch 209
Loss = 4.7229e-02, PNorm = 32.2508, GNorm = 0.7227, lr_0 = 7.0752e-04
Validation prc-auc = 0.348128
Epoch 210
Validation prc-auc = 0.353564
Epoch 211
Validation prc-auc = 0.333889
Epoch 212
Validation prc-auc = 0.328229
Epoch 213
Validation prc-auc = 0.332487
Epoch 214
Loss = 6.4717e-02, PNorm = 32.3056, GNorm = 1.4283, lr_0 = 7.0147e-04
Validation prc-auc = 0.337121
Epoch 215
Validation prc-auc = 0.331570
Epoch 216
Validation prc-auc = 0.330672
Epoch 217
Validation prc-auc = 0.325426
Epoch 218
Validation prc-auc = 0.323294
Epoch 219
Loss = 7.5581e-02, PNorm = 32.3561, GNorm = 2.7651, lr_0 = 6.9548e-04
Validation prc-auc = 0.322534
Epoch 220
Validation prc-auc = 0.317593
Epoch 221
Validation prc-auc = 0.317516
Epoch 222
Validation prc-auc = 0.320239
Epoch 223
Validation prc-auc = 0.319674
Epoch 224
Loss = 9.0349e-02, PNorm = 32.4159, GNorm = 3.1372, lr_0 = 6.8953e-04
Validation prc-auc = 0.320823
Epoch 225
Validation prc-auc = 0.305846
Epoch 226
Validation prc-auc = 0.309764
Epoch 227
Validation prc-auc = 0.309753
Epoch 228
Validation prc-auc = 0.320738
Epoch 229
Loss = 2.9839e-02, PNorm = 32.4664, GNorm = 0.6403, lr_0 = 6.8364e-04
Validation prc-auc = 0.324175
Epoch 230
Validation prc-auc = 0.320260
Epoch 231
Validation prc-auc = 0.313965
Epoch 232
Validation prc-auc = 0.316723
Epoch 233
Validation prc-auc = 0.315869
Epoch 234
Loss = 5.5786e-02, PNorm = 32.5130, GNorm = 3.0921, lr_0 = 6.7779e-04
Validation prc-auc = 0.315822
Epoch 235
Validation prc-auc = 0.365553
Epoch 236
Validation prc-auc = 0.376599
Epoch 237
Validation prc-auc = 0.376977
Epoch 238
Validation prc-auc = 0.377767
Epoch 239
Loss = 7.9978e-02, PNorm = 32.5617, GNorm = 4.4395, lr_0 = 6.7200e-04
Validation prc-auc = 0.377342
Epoch 240
Validation prc-auc = 0.370099
Epoch 241
Validation prc-auc = 0.320520
Epoch 242
Validation prc-auc = 0.317094
Epoch 243
Validation prc-auc = 0.300570
Epoch 244
Loss = 4.6684e-02, PNorm = 32.6185, GNorm = 1.0999, lr_0 = 6.6625e-04
Validation prc-auc = 0.300192
Epoch 245
Validation prc-auc = 0.295205
Epoch 246
Validation prc-auc = 0.302138
Epoch 247
Validation prc-auc = 0.292361
Epoch 248
Validation prc-auc = 0.294077
Epoch 249
Loss = 4.0344e-02, PNorm = 32.6621, GNorm = 0.5731, lr_0 = 6.6056e-04
Validation prc-auc = 0.361583
Epoch 250
Validation prc-auc = 0.360484
Epoch 251
Validation prc-auc = 0.361601
Epoch 252
Validation prc-auc = 0.362179
Epoch 253
Validation prc-auc = 0.361031
Epoch 254
Loss = 6.3093e-02, PNorm = 32.7070, GNorm = 1.0636, lr_0 = 6.5491e-04
Validation prc-auc = 0.357639
Epoch 255
Validation prc-auc = 0.358807
Epoch 256
Validation prc-auc = 0.356865
Epoch 257
Validation prc-auc = 0.356001
Epoch 258
Validation prc-auc = 0.366042
Epoch 259
Loss = 4.4867e-02, PNorm = 32.7401, GNorm = 1.2906, lr_0 = 6.4931e-04
Validation prc-auc = 0.367260
Epoch 260
Validation prc-auc = 0.370971
Epoch 261
Validation prc-auc = 0.371707
Epoch 262
Validation prc-auc = 0.372325
Epoch 263
Validation prc-auc = 0.373407
Epoch 264
Loss = 3.8190e-02, PNorm = 32.7866, GNorm = 1.9958, lr_0 = 6.4376e-04
Validation prc-auc = 0.370960
Epoch 265
Validation prc-auc = 0.378635
Epoch 266
Validation prc-auc = 0.327159
Epoch 267
Validation prc-auc = 0.321930
Epoch 268
Validation prc-auc = 0.324127
Epoch 269
Loss = 6.4783e-02, PNorm = 32.8365, GNorm = 1.7452, lr_0 = 6.3826e-04
Validation prc-auc = 0.333122
Epoch 270
Validation prc-auc = 0.324404
Epoch 271
Validation prc-auc = 0.337089
Epoch 272
Validation prc-auc = 0.335325
Epoch 273
Validation prc-auc = 0.328003
Epoch 274
Loss = 6.2171e-02, PNorm = 32.8759, GNorm = 0.7250, lr_0 = 6.3280e-04
Validation prc-auc = 0.326813
Epoch 275
Validation prc-auc = 0.322360
Epoch 276
Validation prc-auc = 0.317132
Epoch 277
Validation prc-auc = 0.315140
Epoch 278
Validation prc-auc = 0.311995
Epoch 279
Loss = 3.8691e-02, PNorm = 32.9133, GNorm = 1.0008, lr_0 = 6.2739e-04
Validation prc-auc = 0.308816
Epoch 280
Validation prc-auc = 0.317341
Epoch 281
Validation prc-auc = 0.323778
Epoch 282
Validation prc-auc = 0.316866
Epoch 283
Validation prc-auc = 0.315705
Epoch 284
Loss = 9.1335e-02, PNorm = 32.9567, GNorm = 4.1596, lr_0 = 6.2203e-04
Validation prc-auc = 0.328874
Epoch 285
Validation prc-auc = 0.315031
Epoch 286
Validation prc-auc = 0.304615
Epoch 287
Validation prc-auc = 0.308134
Epoch 288
Validation prc-auc = 0.306409
Epoch 289
Loss = 4.1307e-02, PNorm = 33.0003, GNorm = 1.3116, lr_0 = 6.1671e-04
Validation prc-auc = 0.311208
Epoch 290
Validation prc-auc = 0.312194
Epoch 291
Validation prc-auc = 0.306764
Epoch 292
Validation prc-auc = 0.312901
Epoch 293
Validation prc-auc = 0.309350
Epoch 294
Loss = 4.5052e-02, PNorm = 33.0372, GNorm = 2.0414, lr_0 = 6.1144e-04
Validation prc-auc = 0.316417
Epoch 295
Validation prc-auc = 0.316727
Epoch 296
Validation prc-auc = 0.315924
Epoch 297
Validation prc-auc = 0.320860
Epoch 298
Validation prc-auc = 0.317784
Epoch 299
Loss = 3.6992e-02, PNorm = 33.0790, GNorm = 2.2489, lr_0 = 6.0621e-04
Validation prc-auc = 0.310612
Model 0 best validation prc-auc = 0.454275 on epoch 30
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.503495
Ensemble test prc-auc = 0.503495
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.091224
Epoch 1
Validation prc-auc = 0.091167
Epoch 2
Validation prc-auc = 0.091706
Epoch 3
Validation prc-auc = 0.096160
Epoch 4
Loss = 1.2486e+00, PNorm = 29.2074, GNorm = 18.1432, lr_0 = 6.5000e-04
Validation prc-auc = 0.104118
Epoch 5
Validation prc-auc = 0.129167
Epoch 6
Validation prc-auc = 0.155739
Epoch 7
Validation prc-auc = 0.182632
Epoch 8
Validation prc-auc = 0.221658
Epoch 9
Loss = 9.8575e-01, PNorm = 29.2381, GNorm = 10.3603, lr_0 = 9.9743e-04
Validation prc-auc = 0.262670
Epoch 10
Validation prc-auc = 0.331834
Epoch 11
Validation prc-auc = 0.360723
Epoch 12
Validation prc-auc = 0.370217
Epoch 13
Validation prc-auc = 0.424448
Epoch 14
Loss = 7.9668e-01, PNorm = 29.2740, GNorm = 5.8719, lr_0 = 9.8890e-04
Validation prc-auc = 0.429125
Epoch 15
Validation prc-auc = 0.430981
Epoch 16
Validation prc-auc = 0.426679
Epoch 17
Validation prc-auc = 0.420046
Epoch 18
Validation prc-auc = 0.408777
Epoch 19
Loss = 6.1510e-01, PNorm = 29.3172, GNorm = 9.0485, lr_0 = 9.8045e-04
Validation prc-auc = 0.413901
Epoch 20
Validation prc-auc = 0.369918
Epoch 21
Validation prc-auc = 0.366329
Epoch 22
Validation prc-auc = 0.366746
Epoch 23
Validation prc-auc = 0.355271
Epoch 24
Loss = 6.0839e-01, PNorm = 29.3649, GNorm = 6.9928, lr_0 = 9.7207e-04
Validation prc-auc = 0.352249
Epoch 25
Validation prc-auc = 0.349672
Epoch 26
Validation prc-auc = 0.343527
Epoch 27
Validation prc-auc = 0.397968
Epoch 28
Validation prc-auc = 0.383582
Epoch 29
Loss = 5.6014e-01, PNorm = 29.4160, GNorm = 4.6929, lr_0 = 9.6376e-04
Validation prc-auc = 0.387650
Epoch 30
Validation prc-auc = 0.391529
Epoch 31
Validation prc-auc = 0.397287
Epoch 32
Validation prc-auc = 0.388387
Epoch 33
Validation prc-auc = 0.391953
Epoch 34
Loss = 4.9030e-01, PNorm = 29.4726, GNorm = 5.1946, lr_0 = 9.5552e-04
Validation prc-auc = 0.394383
Epoch 35
Validation prc-auc = 0.401232
Epoch 36
Validation prc-auc = 0.401269
Epoch 37
Validation prc-auc = 0.414138
Epoch 38
Validation prc-auc = 0.408978
Epoch 39
Loss = 4.4021e-01, PNorm = 29.5452, GNorm = 5.9465, lr_0 = 9.4735e-04
Validation prc-auc = 0.405497
Epoch 40
Validation prc-auc = 0.394282
Epoch 41
Validation prc-auc = 0.395510
Epoch 42
Validation prc-auc = 0.406810
Epoch 43
Validation prc-auc = 0.409204
Epoch 44
Loss = 3.0377e-01, PNorm = 29.6371, GNorm = 3.1943, lr_0 = 9.3925e-04
Validation prc-auc = 0.407832
Epoch 45
Validation prc-auc = 0.408188
Epoch 46
Validation prc-auc = 0.401931
Epoch 47
Validation prc-auc = 0.407905
Epoch 48
Validation prc-auc = 0.399267
Epoch 49
Loss = 3.8111e-01, PNorm = 29.7338, GNorm = 5.7518, lr_0 = 9.3122e-04
Validation prc-auc = 0.397570
Epoch 50
Validation prc-auc = 0.408353
Epoch 51
Validation prc-auc = 0.414385
Epoch 52
Validation prc-auc = 0.427806
Epoch 53
Validation prc-auc = 0.413320
Epoch 54
Loss = 3.4791e-01, PNorm = 29.8196, GNorm = 3.0368, lr_0 = 9.2326e-04
Validation prc-auc = 0.405947
Epoch 55
Validation prc-auc = 0.393034
Epoch 56
Validation prc-auc = 0.384786
Epoch 57
Validation prc-auc = 0.381925
Epoch 58
Validation prc-auc = 0.410715
Epoch 59
Loss = 3.2486e-01, PNorm = 29.9409, GNorm = 3.5582, lr_0 = 9.1537e-04
Validation prc-auc = 0.388644
Epoch 60
Validation prc-auc = 0.387065
Epoch 61
Validation prc-auc = 0.397495
Epoch 62
Validation prc-auc = 0.403279
Epoch 63
Validation prc-auc = 0.389253
Epoch 64
Loss = 2.6600e-01, PNorm = 30.0694, GNorm = 3.7803, lr_0 = 9.0754e-04
Validation prc-auc = 0.398105
Epoch 65
Validation prc-auc = 0.388311
Epoch 66
Validation prc-auc = 0.387904
Epoch 67
Validation prc-auc = 0.385903
Epoch 68
Validation prc-auc = 0.379482
Epoch 69
Loss = 2.6251e-01, PNorm = 30.1706, GNorm = 3.4994, lr_0 = 8.9978e-04
Validation prc-auc = 0.385345
Epoch 70
Validation prc-auc = 0.378866
Epoch 71
Validation prc-auc = 0.332791
Epoch 72
Validation prc-auc = 0.327745
Epoch 73
Validation prc-auc = 0.335087
Epoch 74
Loss = 1.9125e-01, PNorm = 30.2648, GNorm = 4.5251, lr_0 = 8.9209e-04
Validation prc-auc = 0.335193
Epoch 75
Validation prc-auc = 0.322427
Epoch 76
Validation prc-auc = 0.309113
Epoch 77
Validation prc-auc = 0.351622
Epoch 78
Validation prc-auc = 0.360039
Epoch 79
Loss = 2.2370e-01, PNorm = 30.3552, GNorm = 3.3453, lr_0 = 8.8447e-04
Validation prc-auc = 0.364385
Epoch 80
Validation prc-auc = 0.355749
Epoch 81
Validation prc-auc = 0.357005
Epoch 82
Validation prc-auc = 0.353989
Epoch 83
Validation prc-auc = 0.365871
Epoch 84
Loss = 2.5697e-01, PNorm = 30.4616, GNorm = 5.3696, lr_0 = 8.7691e-04
Validation prc-auc = 0.365856
Epoch 85
Validation prc-auc = 0.380679
Epoch 86
Validation prc-auc = 0.365867
Epoch 87
Validation prc-auc = 0.356856
Epoch 88
Validation prc-auc = 0.305541
Epoch 89
Loss = 2.9337e-01, PNorm = 30.5723, GNorm = 4.7525, lr_0 = 8.6941e-04
Validation prc-auc = 0.309424
Epoch 90
Validation prc-auc = 0.311193
Epoch 91
Validation prc-auc = 0.306361
Epoch 92
Validation prc-auc = 0.306219
Epoch 93
Validation prc-auc = 0.304510
Epoch 94
Loss = 2.0858e-01, PNorm = 30.6713, GNorm = 2.6839, lr_0 = 8.6198e-04
Validation prc-auc = 0.308475
Epoch 95
Validation prc-auc = 0.320118
Epoch 96
Validation prc-auc = 0.326595
Epoch 97
Validation prc-auc = 0.320644
Epoch 98
Validation prc-auc = 0.318402
Epoch 99
Loss = 2.0282e-01, PNorm = 30.7641, GNorm = 4.6631, lr_0 = 8.5461e-04
Validation prc-auc = 0.318992
Epoch 100
Validation prc-auc = 0.330186
Epoch 101
Validation prc-auc = 0.332573
Epoch 102
Validation prc-auc = 0.329956
Epoch 103
Validation prc-auc = 0.331607
Epoch 104
Loss = 2.6591e-01, PNorm = 30.8715, GNorm = 3.3762, lr_0 = 8.4730e-04
Validation prc-auc = 0.324484
Epoch 105
Validation prc-auc = 0.320502
Epoch 106
Validation prc-auc = 0.317024
Epoch 107
Validation prc-auc = 0.317762
Epoch 108
Validation prc-auc = 0.317485
Epoch 109
Loss = 1.4274e-01, PNorm = 30.9766, GNorm = 4.4400, lr_0 = 8.4006e-04
Validation prc-auc = 0.322254
Epoch 110
Validation prc-auc = 0.324363
Epoch 111
Validation prc-auc = 0.330734
Epoch 112
Validation prc-auc = 0.329228
Epoch 113
Validation prc-auc = 0.331417
Epoch 114
Loss = 1.5021e-01, PNorm = 31.0607, GNorm = 3.2746, lr_0 = 8.3288e-04
Validation prc-auc = 0.337620
Epoch 115
Validation prc-auc = 0.335099
Epoch 116
Validation prc-auc = 0.338114
Epoch 117
Validation prc-auc = 0.337582
Epoch 118
Validation prc-auc = 0.341173
Epoch 119
Loss = 1.3650e-01, PNorm = 31.1581, GNorm = 2.3612, lr_0 = 8.2576e-04
Validation prc-auc = 0.340298
Epoch 120
Validation prc-auc = 0.336259
Epoch 121
Validation prc-auc = 0.334569
Epoch 122
Validation prc-auc = 0.333160
Epoch 123
Validation prc-auc = 0.397779
Epoch 124
Loss = 1.6706e-01, PNorm = 31.2401, GNorm = 2.4363, lr_0 = 8.1870e-04
Validation prc-auc = 0.338861
Epoch 125
Validation prc-auc = 0.398131
Epoch 126
Validation prc-auc = 0.402967
Epoch 127
Validation prc-auc = 0.402747
Epoch 128
Validation prc-auc = 0.335129
Epoch 129
Loss = 1.5025e-01, PNorm = 31.3276, GNorm = 1.3389, lr_0 = 8.1170e-04
Validation prc-auc = 0.383825
Epoch 130
Validation prc-auc = 0.392443
Epoch 131
Validation prc-auc = 0.390603
Epoch 132
Validation prc-auc = 0.373248
Epoch 133
Validation prc-auc = 0.373707
Epoch 134
Loss = 1.6915e-01, PNorm = 31.4173, GNorm = 2.7884, lr_0 = 8.0476e-04
Validation prc-auc = 0.375894
Epoch 135
Validation prc-auc = 0.377064
Epoch 136
Validation prc-auc = 0.375407
Epoch 137
Validation prc-auc = 0.392231
Epoch 138
Validation prc-auc = 0.393773
Epoch 139
Loss = 1.0631e-01, PNorm = 31.5008, GNorm = 0.9345, lr_0 = 7.9788e-04
Validation prc-auc = 0.392424
Epoch 140
Validation prc-auc = 0.330869
Epoch 141
Validation prc-auc = 0.395276
Epoch 142
Validation prc-auc = 0.391791
Epoch 143
Validation prc-auc = 0.390310
Epoch 144
Loss = 1.7539e-01, PNorm = 31.5854, GNorm = 3.4614, lr_0 = 7.9106e-04
Validation prc-auc = 0.332509
Epoch 145
Validation prc-auc = 0.314853
Epoch 146
Validation prc-auc = 0.318513
Epoch 147
Validation prc-auc = 0.319978
Epoch 148
Validation prc-auc = 0.317061
Epoch 149
Loss = 1.4617e-01, PNorm = 31.6773, GNorm = 2.7718, lr_0 = 7.8430e-04
Validation prc-auc = 0.311937
Epoch 150
Validation prc-auc = 0.317600
Epoch 151
Validation prc-auc = 0.338738
Epoch 152
Validation prc-auc = 0.352878
Epoch 153
Validation prc-auc = 0.348653
Epoch 154
Loss = 1.3100e-01, PNorm = 31.7794, GNorm = 4.3665, lr_0 = 7.7759e-04
Validation prc-auc = 0.360696
Epoch 155
Validation prc-auc = 0.366825
Epoch 156
Validation prc-auc = 0.367572
Epoch 157
Validation prc-auc = 0.365905
Epoch 158
Validation prc-auc = 0.368807
Epoch 159
Loss = 1.2399e-01, PNorm = 31.8613, GNorm = 2.6787, lr_0 = 7.7095e-04
Validation prc-auc = 0.370806
Epoch 160
Validation prc-auc = 0.372452
Epoch 161
Validation prc-auc = 0.377477
Epoch 162
Validation prc-auc = 0.366515
Epoch 163
Validation prc-auc = 0.357795
Epoch 164
Loss = 1.3860e-01, PNorm = 31.9427, GNorm = 3.8685, lr_0 = 7.6436e-04
Validation prc-auc = 0.347357
Epoch 165
Validation prc-auc = 0.344593
Epoch 166
Validation prc-auc = 0.342193
Epoch 167
Validation prc-auc = 0.386861
Epoch 168
Validation prc-auc = 0.393984
Epoch 169
Loss = 5.3935e-02, PNorm = 32.0011, GNorm = 1.3735, lr_0 = 7.5782e-04
Validation prc-auc = 0.391427
Epoch 170
Validation prc-auc = 0.390938
Epoch 171
Validation prc-auc = 0.391108
Epoch 172
Validation prc-auc = 0.393190
Epoch 173
Validation prc-auc = 0.398709
Epoch 174
Loss = 1.5595e-01, PNorm = 32.0504, GNorm = 9.2308, lr_0 = 7.5134e-04
Validation prc-auc = 0.393521
Epoch 175
Validation prc-auc = 0.391612
Epoch 176
Validation prc-auc = 0.389185
Epoch 177
Validation prc-auc = 0.390037
Epoch 178
Validation prc-auc = 0.390845
Epoch 179
Loss = 4.7839e-02, PNorm = 32.1085, GNorm = 0.7486, lr_0 = 7.4492e-04
Validation prc-auc = 0.394169
Epoch 180
Validation prc-auc = 0.392890
Epoch 181
Validation prc-auc = 0.393129
Epoch 182
Validation prc-auc = 0.395017
Epoch 183
Validation prc-auc = 0.395891
Epoch 184
Loss = 4.3160e-02, PNorm = 32.1810, GNorm = 1.4981, lr_0 = 7.3855e-04
Validation prc-auc = 0.397611
Epoch 185
Validation prc-auc = 0.399035
Epoch 186
Validation prc-auc = 0.398322
Epoch 187
Validation prc-auc = 0.396736
Epoch 188
Validation prc-auc = 0.399897
Epoch 189
Loss = 7.6093e-02, PNorm = 32.2559, GNorm = 3.4443, lr_0 = 7.3224e-04
Validation prc-auc = 0.399792
Epoch 190
Validation prc-auc = 0.400127
Epoch 191
Validation prc-auc = 0.401589
Epoch 192
Validation prc-auc = 0.336851
Epoch 193
Validation prc-auc = 0.336007
Epoch 194
Loss = 1.1085e-01, PNorm = 32.3316, GNorm = 0.6998, lr_0 = 7.2598e-04
Validation prc-auc = 0.337865
Epoch 195
Validation prc-auc = 0.330396
Epoch 196
Validation prc-auc = 0.326775
Epoch 197
Validation prc-auc = 0.324741
Epoch 198
Validation prc-auc = 0.330359
Epoch 199
Loss = 5.8962e-02, PNorm = 32.3990, GNorm = 1.0579, lr_0 = 7.1977e-04
Validation prc-auc = 0.336705
Epoch 200
Validation prc-auc = 0.339251
Epoch 201
Validation prc-auc = 0.337990
Epoch 202
Validation prc-auc = 0.351801
Epoch 203
Validation prc-auc = 0.357517
Epoch 204
Loss = 7.7736e-02, PNorm = 32.4649, GNorm = 4.5939, lr_0 = 7.1362e-04
Validation prc-auc = 0.357813
Epoch 205
Validation prc-auc = 0.359975
Epoch 206
Validation prc-auc = 0.371436
Epoch 207
Validation prc-auc = 0.379178
Epoch 208
Validation prc-auc = 0.375137
Epoch 209
Loss = 1.1756e-01, PNorm = 32.5284, GNorm = 0.8622, lr_0 = 7.0752e-04
Validation prc-auc = 0.366345
Epoch 210
Validation prc-auc = 0.354764
Epoch 211
Validation prc-auc = 0.358031
Epoch 212
Validation prc-auc = 0.355883
Epoch 213
Validation prc-auc = 0.352602
Epoch 214
Loss = 5.9055e-02, PNorm = 32.5924, GNorm = 1.7060, lr_0 = 7.0147e-04
Validation prc-auc = 0.345953
Epoch 215
Validation prc-auc = 0.344406
Epoch 216
Validation prc-auc = 0.342944
Epoch 217
Validation prc-auc = 0.347762
Epoch 218
Validation prc-auc = 0.393151
Epoch 219
Loss = 9.2172e-02, PNorm = 32.6540, GNorm = 2.0333, lr_0 = 6.9548e-04
Validation prc-auc = 0.400906
Epoch 220
Validation prc-auc = 0.406699
Epoch 221
Validation prc-auc = 0.410465
Epoch 222
Validation prc-auc = 0.414613
Epoch 223
Validation prc-auc = 0.416924
Epoch 224
Loss = 4.1277e-02, PNorm = 32.7173, GNorm = 0.3493, lr_0 = 6.8953e-04
Validation prc-auc = 0.416682
Epoch 225
Validation prc-auc = 0.416003
Epoch 226
Validation prc-auc = 0.414684
Epoch 227
Validation prc-auc = 0.416691
Epoch 228
Validation prc-auc = 0.428250
Epoch 229
Loss = 1.3104e-01, PNorm = 32.7731, GNorm = 2.2874, lr_0 = 6.8364e-04
Validation prc-auc = 0.406370
Epoch 230
Validation prc-auc = 0.400877
Epoch 231
Validation prc-auc = 0.403718
Epoch 232
Validation prc-auc = 0.408906
Epoch 233
Validation prc-auc = 0.408263
Epoch 234
Loss = 7.7733e-02, PNorm = 32.8262, GNorm = 2.3052, lr_0 = 6.7779e-04
Validation prc-auc = 0.404785
Epoch 235
Validation prc-auc = 0.401003
Epoch 236
Validation prc-auc = 0.402433
Epoch 237
Validation prc-auc = 0.403609
Epoch 238
Validation prc-auc = 0.407378
Epoch 239
Loss = 3.9418e-02, PNorm = 32.8692, GNorm = 2.5508, lr_0 = 6.7200e-04
Validation prc-auc = 0.403377
Epoch 240
Validation prc-auc = 0.340776
Epoch 241
Validation prc-auc = 0.339791
Epoch 242
Validation prc-auc = 0.339826
Epoch 243
Validation prc-auc = 0.343410
Epoch 244
Loss = 5.9821e-02, PNorm = 32.9103, GNorm = 2.6857, lr_0 = 6.6625e-04
Validation prc-auc = 0.341184
Epoch 245
Validation prc-auc = 0.348687
Epoch 246
Validation prc-auc = 0.346961
Epoch 247
Validation prc-auc = 0.345779
Epoch 248
Validation prc-auc = 0.344208
Epoch 249
Loss = 4.1064e-02, PNorm = 32.9538, GNorm = 1.0862, lr_0 = 6.6056e-04
Validation prc-auc = 0.346301
Epoch 250
Validation prc-auc = 0.342095
Epoch 251
Validation prc-auc = 0.330691
Epoch 252
Validation prc-auc = 0.334869
Epoch 253
Validation prc-auc = 0.339082
Epoch 254
Loss = 5.1314e-02, PNorm = 33.0025, GNorm = 0.8551, lr_0 = 6.5491e-04
Validation prc-auc = 0.337897
Epoch 255
Validation prc-auc = 0.377770
Epoch 256
Validation prc-auc = 0.404170
Epoch 257
Validation prc-auc = 0.415280
Epoch 258
Validation prc-auc = 0.409394
Epoch 259
Loss = 6.5503e-02, PNorm = 33.0422, GNorm = 1.4995, lr_0 = 6.4931e-04
Validation prc-auc = 0.399453
Epoch 260
Validation prc-auc = 0.401501
Epoch 261
Validation prc-auc = 0.404946
Epoch 262
Validation prc-auc = 0.406405
Epoch 263
Validation prc-auc = 0.410534
Epoch 264
Loss = 6.5575e-02, PNorm = 33.0879, GNorm = 0.7439, lr_0 = 6.4376e-04
Validation prc-auc = 0.395621
Epoch 265
Validation prc-auc = 0.392034
Epoch 266
Validation prc-auc = 0.399859
Epoch 267
Validation prc-auc = 0.398875
Epoch 268
Validation prc-auc = 0.398978
Epoch 269
Loss = 4.1140e-02, PNorm = 33.1377, GNorm = 1.2861, lr_0 = 6.3826e-04
Validation prc-auc = 0.403228
Epoch 270
Validation prc-auc = 0.398095
Epoch 271
Validation prc-auc = 0.386683
Epoch 272
Validation prc-auc = 0.383068
Epoch 273
Validation prc-auc = 0.373609
Epoch 274
Loss = 1.4069e-02, PNorm = 33.1820, GNorm = 0.2445, lr_0 = 6.3280e-04
Validation prc-auc = 0.373752
Epoch 275
Validation prc-auc = 0.371666
Epoch 276
Validation prc-auc = 0.369329
Epoch 277
Validation prc-auc = 0.318937
Epoch 278
Validation prc-auc = 0.375221
Epoch 279
Loss = 2.0559e-02, PNorm = 33.2190, GNorm = 0.5159, lr_0 = 6.2739e-04
Validation prc-auc = 0.376645
Epoch 280
Validation prc-auc = 0.373326
Epoch 281
Validation prc-auc = 0.373562
Epoch 282
Validation prc-auc = 0.330973
Epoch 283
Validation prc-auc = 0.374976
Epoch 284
Loss = 5.4384e-02, PNorm = 33.2599, GNorm = 3.2792, lr_0 = 6.2203e-04
Validation prc-auc = 0.374497
Epoch 285
Validation prc-auc = 0.379882
Epoch 286
Validation prc-auc = 0.379938
Epoch 287
Validation prc-auc = 0.382333
Epoch 288
Validation prc-auc = 0.386017
Epoch 289
Loss = 5.9681e-02, PNorm = 33.3000, GNorm = 2.1488, lr_0 = 6.1671e-04
Validation prc-auc = 0.393659
Epoch 290
Validation prc-auc = 0.396862
Epoch 291
Validation prc-auc = 0.393033
Epoch 292
Validation prc-auc = 0.394363
Epoch 293
Validation prc-auc = 0.387155
Epoch 294
Loss = 4.0665e-02, PNorm = 33.3481, GNorm = 0.7403, lr_0 = 6.1144e-04
Validation prc-auc = 0.388780
Epoch 295
Validation prc-auc = 0.387192
Epoch 296
Validation prc-auc = 0.385832
Epoch 297
Validation prc-auc = 0.381196
Epoch 298
Validation prc-auc = 0.384891
Epoch 299
Loss = 5.0048e-02, PNorm = 33.3894, GNorm = 2.5637, lr_0 = 6.0621e-04
Validation prc-auc = 0.382776
Model 0 best validation prc-auc = 0.430981 on epoch 15
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.431431
Ensemble test prc-auc = 0.431431
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.090115
Epoch 1
Validation prc-auc = 0.089683
Epoch 2
Validation prc-auc = 0.092949
Epoch 3
Validation prc-auc = 0.099957
Epoch 4
Loss = 1.3005e+00, PNorm = 29.2060, GNorm = 8.5355, lr_0 = 6.5000e-04
Validation prc-auc = 0.117050
Epoch 5
Validation prc-auc = 0.135574
Epoch 6
Validation prc-auc = 0.182856
Epoch 7
Validation prc-auc = 0.215879
Epoch 8
Validation prc-auc = 0.242487
Epoch 9
Loss = 8.4775e-01, PNorm = 29.2393, GNorm = 8.5221, lr_0 = 9.9743e-04
Validation prc-auc = 0.277695
Epoch 10
Validation prc-auc = 0.333499
Epoch 11
Validation prc-auc = 0.416622
Epoch 12
Validation prc-auc = 0.431124
Epoch 13
Validation prc-auc = 0.440153
Epoch 14
Loss = 6.3278e-01, PNorm = 29.2823, GNorm = 4.1255, lr_0 = 9.8890e-04
Validation prc-auc = 0.440509
Epoch 15
Validation prc-auc = 0.439329
Epoch 16
Validation prc-auc = 0.443268
Epoch 17
Validation prc-auc = 0.442086
Epoch 18
Validation prc-auc = 0.440147
Epoch 19
Loss = 6.1917e-01, PNorm = 29.3290, GNorm = 7.4977, lr_0 = 9.8045e-04
Validation prc-auc = 0.433659
Epoch 20
Validation prc-auc = 0.431812
Epoch 21
Validation prc-auc = 0.433460
Epoch 22
Validation prc-auc = 0.432807
Epoch 23
Validation prc-auc = 0.428147
Epoch 24
Loss = 5.2071e-01, PNorm = 29.3753, GNorm = 5.0485, lr_0 = 9.7207e-04
Validation prc-auc = 0.428310
Epoch 25
Validation prc-auc = 0.427033
Epoch 26
Validation prc-auc = 0.427233
Epoch 27
Validation prc-auc = 0.427587
Epoch 28
Validation prc-auc = 0.421366
Epoch 29
Loss = 5.1410e-01, PNorm = 29.4255, GNorm = 6.6601, lr_0 = 9.6376e-04
Validation prc-auc = 0.420451
Epoch 30
Validation prc-auc = 0.408047
Epoch 31
Validation prc-auc = 0.406972
Epoch 32
Validation prc-auc = 0.400511
Epoch 33
Validation prc-auc = 0.403904
Epoch 34
Loss = 5.2653e-01, PNorm = 29.4929, GNorm = 4.3503, lr_0 = 9.5552e-04
Validation prc-auc = 0.419181
Epoch 35
Validation prc-auc = 0.414978
Epoch 36
Validation prc-auc = 0.423070
Epoch 37
Validation prc-auc = 0.420895
Epoch 38
Validation prc-auc = 0.407672
Epoch 39
Loss = 4.7633e-01, PNorm = 29.5840, GNorm = 3.7670, lr_0 = 9.4735e-04
Validation prc-auc = 0.401823
Epoch 40
Validation prc-auc = 0.396641
Epoch 41
Validation prc-auc = 0.394991
Epoch 42
Validation prc-auc = 0.395299
Epoch 43
Validation prc-auc = 0.395351
Epoch 44
Loss = 3.1234e-01, PNorm = 29.7001, GNorm = 3.8870, lr_0 = 9.3925e-04
Validation prc-auc = 0.392482
Epoch 45
Validation prc-auc = 0.379128
Epoch 46
Validation prc-auc = 0.377674
Epoch 47
Validation prc-auc = 0.368589
Epoch 48
Validation prc-auc = 0.352320
Epoch 49
Loss = 3.5623e-01, PNorm = 29.8159, GNorm = 4.9486, lr_0 = 9.3122e-04
Validation prc-auc = 0.353194
Epoch 50
Validation prc-auc = 0.349020
Epoch 51
Validation prc-auc = 0.353620
Epoch 52
Validation prc-auc = 0.352654
Epoch 53
Validation prc-auc = 0.349675
Epoch 54
Loss = 2.7634e-01, PNorm = 29.9154, GNorm = 2.7081, lr_0 = 9.2326e-04
Validation prc-auc = 0.355719
Epoch 55
Validation prc-auc = 0.360536
Epoch 56
Validation prc-auc = 0.371365
Epoch 57
Validation prc-auc = 0.368054
Epoch 58
Validation prc-auc = 0.374537
Epoch 59
Loss = 3.1348e-01, PNorm = 30.0218, GNorm = 5.8098, lr_0 = 9.1537e-04
Validation prc-auc = 0.356250
Epoch 60
Validation prc-auc = 0.344869
Epoch 61
Validation prc-auc = 0.346763
Epoch 62
Validation prc-auc = 0.344321
Epoch 63
Validation prc-auc = 0.336150
Epoch 64
Loss = 2.5657e-01, PNorm = 30.1230, GNorm = 2.4345, lr_0 = 9.0754e-04
Validation prc-auc = 0.337606
Epoch 65
Validation prc-auc = 0.337865
Epoch 66
Validation prc-auc = 0.342726
Epoch 67
Validation prc-auc = 0.347283
Epoch 68
Validation prc-auc = 0.344310
Epoch 69
Loss = 2.3738e-01, PNorm = 30.2470, GNorm = 3.2728, lr_0 = 8.9978e-04
Validation prc-auc = 0.351114
Epoch 70
Validation prc-auc = 0.356744
Epoch 71
Validation prc-auc = 0.375880
Epoch 72
Validation prc-auc = 0.370936
Epoch 73
Validation prc-auc = 0.364415
Epoch 74
Loss = 2.6700e-01, PNorm = 30.3459, GNorm = 4.5336, lr_0 = 8.9209e-04
Validation prc-auc = 0.358262
Epoch 75
Validation prc-auc = 0.359983
Epoch 76
Validation prc-auc = 0.368293
Epoch 77
Validation prc-auc = 0.385733
Epoch 78
Validation prc-auc = 0.339288
Epoch 79
Loss = 2.1229e-01, PNorm = 30.4451, GNorm = 2.4311, lr_0 = 8.8447e-04
Validation prc-auc = 0.389776
Epoch 80
Validation prc-auc = 0.390936
Epoch 81
Validation prc-auc = 0.391306
Epoch 82
Validation prc-auc = 0.396088
Epoch 83
Validation prc-auc = 0.387875
Epoch 84
Loss = 1.7273e-01, PNorm = 30.5362, GNorm = 3.4218, lr_0 = 8.7691e-04
Validation prc-auc = 0.377808
Epoch 85
Validation prc-auc = 0.376008
Epoch 86
Validation prc-auc = 0.372054
Epoch 87
Validation prc-auc = 0.379299
Epoch 88
Validation prc-auc = 0.367045
Epoch 89
Loss = 1.8819e-01, PNorm = 30.6293, GNorm = 5.7286, lr_0 = 8.6941e-04
Validation prc-auc = 0.380740
Epoch 90
Validation prc-auc = 0.380742
Epoch 91
Validation prc-auc = 0.375537
Epoch 92
Validation prc-auc = 0.377273
Epoch 93
Validation prc-auc = 0.388147
Epoch 94
Loss = 2.1805e-01, PNorm = 30.7324, GNorm = 3.9097, lr_0 = 8.6198e-04
Validation prc-auc = 0.397079
Epoch 95
Validation prc-auc = 0.348095
Epoch 96
Validation prc-auc = 0.332819
Epoch 97
Validation prc-auc = 0.336897
Epoch 98
Validation prc-auc = 0.328632
Epoch 99
Loss = 1.1677e-01, PNorm = 30.8179, GNorm = 1.6186, lr_0 = 8.5461e-04
Validation prc-auc = 0.328306
Epoch 100
Validation prc-auc = 0.327322
Epoch 101
Validation prc-auc = 0.323050
Epoch 102
Validation prc-auc = 0.321515
Epoch 103
Validation prc-auc = 0.314992
Epoch 104
Loss = 1.2743e-01, PNorm = 30.9016, GNorm = 3.2595, lr_0 = 8.4730e-04
Validation prc-auc = 0.308971
Epoch 105
Validation prc-auc = 0.311425
Epoch 106
Validation prc-auc = 0.319663
Epoch 107
Validation prc-auc = 0.317580
Epoch 108
Validation prc-auc = 0.318724
Epoch 109
Loss = 1.5179e-01, PNorm = 31.0075, GNorm = 3.3306, lr_0 = 8.4006e-04
Validation prc-auc = 0.323763
Epoch 110
Validation prc-auc = 0.335081
Epoch 111
Validation prc-auc = 0.335671
Epoch 112
Validation prc-auc = 0.327484
Epoch 113
Validation prc-auc = 0.330953
Epoch 114
Loss = 9.5493e-02, PNorm = 31.1049, GNorm = 3.9578, lr_0 = 8.3288e-04
Validation prc-auc = 0.326288
Epoch 115
Validation prc-auc = 0.347573
Epoch 116
Validation prc-auc = 0.357438
Epoch 117
Validation prc-auc = 0.352180
Epoch 118
Validation prc-auc = 0.351949
Epoch 119
Loss = 2.0145e-01, PNorm = 31.1891, GNorm = 2.1236, lr_0 = 8.2576e-04
Validation prc-auc = 0.350260
Epoch 120
Validation prc-auc = 0.329762
Epoch 121
Validation prc-auc = 0.327651
Epoch 122
Validation prc-auc = 0.312884
Epoch 123
Validation prc-auc = 0.311745
Epoch 124
Loss = 1.2755e-01, PNorm = 31.2820, GNorm = 2.4903, lr_0 = 8.1870e-04
Validation prc-auc = 0.308121
Epoch 125
Validation prc-auc = 0.308538
Epoch 126
Validation prc-auc = 0.313228
Epoch 127
Validation prc-auc = 0.314740
Epoch 128
Validation prc-auc = 0.319314
Epoch 129
Loss = 1.2972e-01, PNorm = 31.3502, GNorm = 3.7235, lr_0 = 8.1170e-04
Validation prc-auc = 0.319464
Epoch 130
Validation prc-auc = 0.331945
Epoch 131
Validation prc-auc = 0.329199
Epoch 132
Validation prc-auc = 0.331105
Epoch 133
Validation prc-auc = 0.331999
Epoch 134
Loss = 2.4526e-01, PNorm = 31.4177, GNorm = 5.0041, lr_0 = 8.0476e-04
Validation prc-auc = 0.336112
Epoch 135
Validation prc-auc = 0.334456
Epoch 136
Validation prc-auc = 0.338634
Epoch 137
Validation prc-auc = 0.332645
Epoch 138
Validation prc-auc = 0.320020
Epoch 139
Loss = 1.1621e-01, PNorm = 31.5092, GNorm = 1.8529, lr_0 = 7.9788e-04
Validation prc-auc = 0.318578
Epoch 140
Validation prc-auc = 0.319286
Epoch 141
Validation prc-auc = 0.332602
Epoch 142
Validation prc-auc = 0.335719
Epoch 143
Validation prc-auc = 0.332757
Epoch 144
Loss = 8.6117e-02, PNorm = 31.5869, GNorm = 3.1433, lr_0 = 7.9106e-04
Validation prc-auc = 0.319958
Epoch 145
Validation prc-auc = 0.331896
Epoch 146
Validation prc-auc = 0.334395
Epoch 147
Validation prc-auc = 0.343165
Epoch 148
Validation prc-auc = 0.344866
Epoch 149
Loss = 1.0102e-01, PNorm = 31.6513, GNorm = 4.4164, lr_0 = 7.8430e-04
Validation prc-auc = 0.329760
Epoch 150
Validation prc-auc = 0.339039
Epoch 151
Validation prc-auc = 0.340374
Epoch 152
Validation prc-auc = 0.330924
Epoch 153
Validation prc-auc = 0.325808
Epoch 154
Loss = 9.2616e-02, PNorm = 31.7298, GNorm = 2.4479, lr_0 = 7.7759e-04
Validation prc-auc = 0.331341
Epoch 155
Validation prc-auc = 0.329389
Epoch 156
Validation prc-auc = 0.333163
Epoch 157
Validation prc-auc = 0.346440
Epoch 158
Validation prc-auc = 0.346674
Epoch 159
Loss = 8.6905e-02, PNorm = 31.7967, GNorm = 1.0452, lr_0 = 7.7095e-04
Validation prc-auc = 0.350693
Epoch 160
Validation prc-auc = 0.354049
Epoch 161
Validation prc-auc = 0.356665
Epoch 162
Validation prc-auc = 0.358458
Epoch 163
Validation prc-auc = 0.351995
Epoch 164
Loss = 8.2884e-02, PNorm = 31.8625, GNorm = 3.3155, lr_0 = 7.6436e-04
Validation prc-auc = 0.348821
Epoch 165
Validation prc-auc = 0.344325
Epoch 166
Validation prc-auc = 0.339143
Epoch 167
Validation prc-auc = 0.338658
Epoch 168
Validation prc-auc = 0.338444
Epoch 169
Loss = 8.5966e-02, PNorm = 31.9203, GNorm = 2.1730, lr_0 = 7.5782e-04
Validation prc-auc = 0.326468
Epoch 170
Validation prc-auc = 0.338577
Epoch 171
Validation prc-auc = 0.342079
Epoch 172
Validation prc-auc = 0.342042
Epoch 173
Validation prc-auc = 0.352586
Epoch 174
Loss = 6.7954e-02, PNorm = 31.9790, GNorm = 2.4675, lr_0 = 7.5134e-04
Validation prc-auc = 0.354053
Epoch 175
Validation prc-auc = 0.359927
Epoch 176
Validation prc-auc = 0.360982
Epoch 177
Validation prc-auc = 0.355106
Epoch 178
Validation prc-auc = 0.349876
Epoch 179
Loss = 1.0106e-01, PNorm = 32.0341, GNorm = 1.6834, lr_0 = 7.4492e-04
Validation prc-auc = 0.344470
Epoch 180
Validation prc-auc = 0.349629
Epoch 181
Validation prc-auc = 0.346442
Epoch 182
Validation prc-auc = 0.341960
Epoch 183
Validation prc-auc = 0.343565
Epoch 184
Loss = 9.3431e-02, PNorm = 32.0951, GNorm = 1.5101, lr_0 = 7.3855e-04
Validation prc-auc = 0.345895
Epoch 185
Validation prc-auc = 0.346740
Epoch 186
Validation prc-auc = 0.347328
Epoch 187
Validation prc-auc = 0.345223
Epoch 188
Validation prc-auc = 0.343050
Epoch 189
Loss = 5.9402e-02, PNorm = 32.1514, GNorm = 1.1302, lr_0 = 7.3224e-04
Validation prc-auc = 0.343363
Epoch 190
Validation prc-auc = 0.342664
Epoch 191
Validation prc-auc = 0.339432
Epoch 192
Validation prc-auc = 0.344062
Epoch 193
Validation prc-auc = 0.351125
Epoch 194
Loss = 8.8355e-02, PNorm = 32.2212, GNorm = 1.7619, lr_0 = 7.2598e-04
Validation prc-auc = 0.355968
Epoch 195
Validation prc-auc = 0.356663
Epoch 196
Validation prc-auc = 0.358127
Epoch 197
Validation prc-auc = 0.351079
Epoch 198
Validation prc-auc = 0.344927
Epoch 199
Loss = 5.7848e-02, PNorm = 32.2904, GNorm = 1.1373, lr_0 = 7.1977e-04
Validation prc-auc = 0.340453
Epoch 200
Validation prc-auc = 0.339193
Epoch 201
Validation prc-auc = 0.338057
Epoch 202
Validation prc-auc = 0.334198
Epoch 203
Validation prc-auc = 0.335653
Epoch 204
Loss = 5.4464e-02, PNorm = 32.3591, GNorm = 0.8899, lr_0 = 7.1362e-04
Validation prc-auc = 0.340106
Epoch 205
Validation prc-auc = 0.345685
Epoch 206
Validation prc-auc = 0.339552
Epoch 207
Validation prc-auc = 0.328876
Epoch 208
Validation prc-auc = 0.331347
Epoch 209
Loss = 9.7194e-02, PNorm = 32.4261, GNorm = 1.9092, lr_0 = 7.0752e-04
Validation prc-auc = 0.327975
Epoch 210
Validation prc-auc = 0.326374
Epoch 211
Validation prc-auc = 0.322755
Epoch 212
Validation prc-auc = 0.333437
Epoch 213
Validation prc-auc = 0.379461
Epoch 214
Loss = 5.1943e-02, PNorm = 32.4879, GNorm = 0.9123, lr_0 = 7.0147e-04
Validation prc-auc = 0.378551
Epoch 215
Validation prc-auc = 0.377222
Epoch 216
Validation prc-auc = 0.388290
Epoch 217
Validation prc-auc = 0.387766
Epoch 218
Validation prc-auc = 0.347096
Epoch 219
Loss = 9.9729e-02, PNorm = 32.5411, GNorm = 1.7909, lr_0 = 6.9548e-04
Validation prc-auc = 0.396003
Epoch 220
Validation prc-auc = 0.397329
Epoch 221
Validation prc-auc = 0.411220
Epoch 222
Validation prc-auc = 0.417849
Epoch 223
Validation prc-auc = 0.417924
Epoch 224
Loss = 4.5271e-02, PNorm = 32.5844, GNorm = 1.7270, lr_0 = 6.8953e-04
Validation prc-auc = 0.394078
Epoch 225
Validation prc-auc = 0.357774
Epoch 226
Validation prc-auc = 0.355624
Epoch 227
Validation prc-auc = 0.350048
Epoch 228
Validation prc-auc = 0.354602
Epoch 229
Loss = 8.3379e-02, PNorm = 32.6278, GNorm = 3.0673, lr_0 = 6.8364e-04
Validation prc-auc = 0.347482
Epoch 230
Validation prc-auc = 0.404813
Epoch 231
Validation prc-auc = 0.398785
Epoch 232
Validation prc-auc = 0.392991
Epoch 233
Validation prc-auc = 0.384223
Epoch 234
Loss = 6.7004e-02, PNorm = 32.6737, GNorm = 2.6695, lr_0 = 6.7779e-04
Validation prc-auc = 0.391039
Epoch 235
Validation prc-auc = 0.371637
Epoch 236
Validation prc-auc = 0.377490
Epoch 237
Validation prc-auc = 0.376449
Epoch 238
Validation prc-auc = 0.314807
Epoch 239
Loss = 3.0582e-02, PNorm = 32.7273, GNorm = 0.8837, lr_0 = 6.7200e-04
Validation prc-auc = 0.331841
Epoch 240
Validation prc-auc = 0.321657
Epoch 241
Validation prc-auc = 0.328531
Epoch 242
Validation prc-auc = 0.339767
Epoch 243
Validation prc-auc = 0.381204
Epoch 244
Loss = 4.4900e-02, PNorm = 32.7725, GNorm = 1.8682, lr_0 = 6.6625e-04
Validation prc-auc = 0.387706
Epoch 245
Validation prc-auc = 0.394464
Epoch 246
Validation prc-auc = 0.395221
Epoch 247
Validation prc-auc = 0.391845
Epoch 248
Validation prc-auc = 0.391494
Epoch 249
Loss = 7.1175e-02, PNorm = 32.8153, GNorm = 1.5834, lr_0 = 6.6056e-04
Validation prc-auc = 0.392808
Epoch 250
Validation prc-auc = 0.339401
Epoch 251
Validation prc-auc = 0.346495
Epoch 252
Validation prc-auc = 0.353417
Epoch 253
Validation prc-auc = 0.343740
Epoch 254
Loss = 5.9346e-02, PNorm = 32.8704, GNorm = 4.2037, lr_0 = 6.5491e-04
Validation prc-auc = 0.342975
Epoch 255
Validation prc-auc = 0.355574
Epoch 256
Validation prc-auc = 0.348988
Epoch 257
Validation prc-auc = 0.354079
Epoch 258
Validation prc-auc = 0.367579
Epoch 259
Loss = 3.7378e-02, PNorm = 32.9139, GNorm = 0.5588, lr_0 = 6.4931e-04
Validation prc-auc = 0.364901
Epoch 260
Validation prc-auc = 0.353099
Epoch 261
Validation prc-auc = 0.347369
Epoch 262
Validation prc-auc = 0.346991
Epoch 263
Validation prc-auc = 0.355325
Epoch 264
Loss = 5.2383e-02, PNorm = 32.9512, GNorm = 2.8803, lr_0 = 6.4376e-04
Validation prc-auc = 0.353688
Epoch 265
Validation prc-auc = 0.355044
Epoch 266
Validation prc-auc = 0.352854
Epoch 267
Validation prc-auc = 0.353970
Epoch 268
Validation prc-auc = 0.347263
Epoch 269
Loss = 6.2259e-02, PNorm = 32.9928, GNorm = 1.7038, lr_0 = 6.3826e-04
Validation prc-auc = 0.346869
Epoch 270
Validation prc-auc = 0.335269
Epoch 271
Validation prc-auc = 0.332448
Epoch 272
Validation prc-auc = 0.335544
Epoch 273
Validation prc-auc = 0.332436
Epoch 274
Loss = 3.8129e-02, PNorm = 33.0342, GNorm = 0.5573, lr_0 = 6.3280e-04
Validation prc-auc = 0.332881
Epoch 275
Validation prc-auc = 0.348116
Epoch 276
Validation prc-auc = 0.354265
Epoch 277
Validation prc-auc = 0.335537
Epoch 278
Validation prc-auc = 0.331299
Epoch 279
Loss = 3.9816e-02, PNorm = 33.0698, GNorm = 1.8694, lr_0 = 6.2739e-04
Validation prc-auc = 0.322396
Epoch 280
Validation prc-auc = 0.328137
Epoch 281
Validation prc-auc = 0.331581
Epoch 282
Validation prc-auc = 0.338221
Epoch 283
Validation prc-auc = 0.341332
Epoch 284
Loss = 3.0299e-02, PNorm = 33.1063, GNorm = 0.7940, lr_0 = 6.2203e-04
Validation prc-auc = 0.336139
Epoch 285
Validation prc-auc = 0.337795
Epoch 286
Validation prc-auc = 0.339552
Epoch 287
Validation prc-auc = 0.340619
Epoch 288
Validation prc-auc = 0.330624
Epoch 289
Loss = 4.8774e-02, PNorm = 33.1490, GNorm = 3.2559, lr_0 = 6.1671e-04
Validation prc-auc = 0.331003
Epoch 290
Validation prc-auc = 0.332332
Epoch 291
Validation prc-auc = 0.336651
Epoch 292
Validation prc-auc = 0.345260
Epoch 293
Validation prc-auc = 0.341683
Epoch 294
Loss = 2.5589e-02, PNorm = 33.1895, GNorm = 1.5188, lr_0 = 6.1144e-04
Validation prc-auc = 0.340402
Epoch 295
Validation prc-auc = 0.340030
Epoch 296
Validation prc-auc = 0.339323
Epoch 297
Validation prc-auc = 0.338896
Epoch 298
Validation prc-auc = 0.340649
Epoch 299
Loss = 4.5538e-02, PNorm = 33.2241, GNorm = 1.7261, lr_0 = 6.0621e-04
Validation prc-auc = 0.340381
Model 0 best validation prc-auc = 0.443268 on epoch 16
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.391978
Ensemble test prc-auc = 0.391978
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.091923
Epoch 1
Validation prc-auc = 0.093956
Epoch 2
Validation prc-auc = 0.096294
Epoch 3
Validation prc-auc = 0.102604
Epoch 4
Loss = 1.2763e+00, PNorm = 29.2093, GNorm = 12.9939, lr_0 = 6.5000e-04
Validation prc-auc = 0.117931
Epoch 5
Validation prc-auc = 0.147727
Epoch 6
Validation prc-auc = 0.197090
Epoch 7
Validation prc-auc = 0.244094
Epoch 8
Validation prc-auc = 0.276669
Epoch 9
Loss = 6.9876e-01, PNorm = 29.2410, GNorm = 9.1297, lr_0 = 9.9743e-04
Validation prc-auc = 0.303984
Epoch 10
Validation prc-auc = 0.342520
Epoch 11
Validation prc-auc = 0.365866
Epoch 12
Validation prc-auc = 0.378494
Epoch 13
Validation prc-auc = 0.384350
Epoch 14
Loss = 6.9263e-01, PNorm = 29.2776, GNorm = 8.7304, lr_0 = 9.8890e-04
Validation prc-auc = 0.389121
Epoch 15
Validation prc-auc = 0.388389
Epoch 16
Validation prc-auc = 0.380959
Epoch 17
Validation prc-auc = 0.432099
Epoch 18
Validation prc-auc = 0.428342
Epoch 19
Loss = 5.4666e-01, PNorm = 29.3201, GNorm = 9.6008, lr_0 = 9.8045e-04
Validation prc-auc = 0.420327
Epoch 20
Validation prc-auc = 0.429583
Epoch 21
Validation prc-auc = 0.383533
Epoch 22
Validation prc-auc = 0.380666
Epoch 23
Validation prc-auc = 0.375883
Epoch 24
Loss = 5.2587e-01, PNorm = 29.3683, GNorm = 5.0342, lr_0 = 9.7207e-04
Validation prc-auc = 0.373915
Epoch 25
Validation prc-auc = 0.367921
Epoch 26
Validation prc-auc = 0.362265
Epoch 27
Validation prc-auc = 0.410035
Epoch 28
Validation prc-auc = 0.410543
Epoch 29
Loss = 4.4004e-01, PNorm = 29.4208, GNorm = 3.8891, lr_0 = 9.6376e-04
Validation prc-auc = 0.395477
Epoch 30
Validation prc-auc = 0.393513
Epoch 31
Validation prc-auc = 0.393515
Epoch 32
Validation prc-auc = 0.400094
Epoch 33
Validation prc-auc = 0.383223
Epoch 34
Loss = 4.1045e-01, PNorm = 29.4941, GNorm = 4.8237, lr_0 = 9.5552e-04
Validation prc-auc = 0.381738
Epoch 35
Validation prc-auc = 0.378611
Epoch 36
Validation prc-auc = 0.377946
Epoch 37
Validation prc-auc = 0.384360
Epoch 38
Validation prc-auc = 0.391027
Epoch 39
Loss = 5.2260e-01, PNorm = 29.5743, GNorm = 3.6657, lr_0 = 9.4735e-04
Validation prc-auc = 0.385434
Epoch 40
Validation prc-auc = 0.380331
Epoch 41
Validation prc-auc = 0.377900
Epoch 42
Validation prc-auc = 0.370281
Epoch 43
Validation prc-auc = 0.375885
Epoch 44
Loss = 4.2181e-01, PNorm = 29.6503, GNorm = 4.9500, lr_0 = 9.3925e-04
Validation prc-auc = 0.372319
Epoch 45
Validation prc-auc = 0.375464
Epoch 46
Validation prc-auc = 0.375052
Epoch 47
Validation prc-auc = 0.373997
Epoch 48
Validation prc-auc = 0.374568
Epoch 49
Loss = 3.1192e-01, PNorm = 29.7437, GNorm = 4.6124, lr_0 = 9.3122e-04
Validation prc-auc = 0.379616
Epoch 50
Validation prc-auc = 0.380925
Epoch 51
Validation prc-auc = 0.372671
Epoch 52
Validation prc-auc = 0.379633
Epoch 53
Validation prc-auc = 0.376474
Epoch 54
Loss = 3.9546e-01, PNorm = 29.8619, GNorm = 4.1532, lr_0 = 9.2326e-04
Validation prc-auc = 0.380527
Epoch 55
Validation prc-auc = 0.377073
Epoch 56
Validation prc-auc = 0.396697
Epoch 57
Validation prc-auc = 0.397071
Epoch 58
Validation prc-auc = 0.397494
Epoch 59
Loss = 3.1319e-01, PNorm = 29.9784, GNorm = 5.6261, lr_0 = 9.1537e-04
Validation prc-auc = 0.398733
Epoch 60
Validation prc-auc = 0.399214
Epoch 61
Validation prc-auc = 0.395535
Epoch 62
Validation prc-auc = 0.395310
Epoch 63
Validation prc-auc = 0.396162
Epoch 64
Loss = 2.9323e-01, PNorm = 30.0952, GNorm = 5.9172, lr_0 = 9.0754e-04
Validation prc-auc = 0.389596
Epoch 65
Validation prc-auc = 0.387606
Epoch 66
Validation prc-auc = 0.368028
Epoch 67
Validation prc-auc = 0.368740
Epoch 68
Validation prc-auc = 0.362134
Epoch 69
Loss = 2.8481e-01, PNorm = 30.1955, GNorm = 4.2259, lr_0 = 8.9978e-04
Validation prc-auc = 0.358222
Epoch 70
Validation prc-auc = 0.356330
Epoch 71
Validation prc-auc = 0.362088
Epoch 72
Validation prc-auc = 0.356751
Epoch 73
Validation prc-auc = 0.356710
Epoch 74
Loss = 2.5665e-01, PNorm = 30.3199, GNorm = 3.4409, lr_0 = 8.9209e-04
Validation prc-auc = 0.362290
Epoch 75
Validation prc-auc = 0.355967
Epoch 76
Validation prc-auc = 0.358242
Epoch 77
Validation prc-auc = 0.356665
Epoch 78
Validation prc-auc = 0.374807
Epoch 79
Loss = 1.5850e-01, PNorm = 30.4258, GNorm = 3.7136, lr_0 = 8.8447e-04
Validation prc-auc = 0.368917
Epoch 80
Validation prc-auc = 0.371468
Epoch 81
Validation prc-auc = 0.380892
Epoch 82
Validation prc-auc = 0.386229
Epoch 83
Validation prc-auc = 0.380248
Epoch 84
Loss = 2.1807e-01, PNorm = 30.5415, GNorm = 2.7608, lr_0 = 8.7691e-04
Validation prc-auc = 0.383230
Epoch 85
Validation prc-auc = 0.372621
Epoch 86
Validation prc-auc = 0.376333
Epoch 87
Validation prc-auc = 0.372135
Epoch 88
Validation prc-auc = 0.391739
Epoch 89
Loss = 2.1377e-01, PNorm = 30.6591, GNorm = 3.3682, lr_0 = 8.6941e-04
Validation prc-auc = 0.354296
Epoch 90
Validation prc-auc = 0.348429
Epoch 91
Validation prc-auc = 0.353708
Epoch 92
Validation prc-auc = 0.353080
Epoch 93
Validation prc-auc = 0.357529
Epoch 94
Loss = 2.9107e-01, PNorm = 30.7476, GNorm = 2.8159, lr_0 = 8.6198e-04
Validation prc-auc = 0.340680
Epoch 95
Validation prc-auc = 0.341658
Epoch 96
Validation prc-auc = 0.341011
Epoch 97
Validation prc-auc = 0.338440
Epoch 98
Validation prc-auc = 0.335747
Epoch 99
Loss = 1.8853e-01, PNorm = 30.8291, GNorm = 5.2199, lr_0 = 8.5461e-04
Validation prc-auc = 0.334215
Epoch 100
Validation prc-auc = 0.330399
Epoch 101
Validation prc-auc = 0.328108
Epoch 102
Validation prc-auc = 0.347943
Epoch 103
Validation prc-auc = 0.354835
Epoch 104
Loss = 1.9400e-01, PNorm = 30.9142, GNorm = 3.9695, lr_0 = 8.4730e-04
Validation prc-auc = 0.361819
Epoch 105
Validation prc-auc = 0.350580
Epoch 106
Validation prc-auc = 0.348298
Epoch 107
Validation prc-auc = 0.341282
Epoch 108
Validation prc-auc = 0.343065
Epoch 109
Loss = 1.8179e-01, PNorm = 30.9886, GNorm = 3.0244, lr_0 = 8.4006e-04
Validation prc-auc = 0.332771
Epoch 110
Validation prc-auc = 0.329756
Epoch 111
Validation prc-auc = 0.336922
Epoch 112
Validation prc-auc = 0.345711
Epoch 113
Validation prc-auc = 0.346189
Epoch 114
Loss = 1.7189e-01, PNorm = 31.0766, GNorm = 4.6165, lr_0 = 8.3288e-04
Validation prc-auc = 0.344945
Epoch 115
Validation prc-auc = 0.341137
Epoch 116
Validation prc-auc = 0.339491
Epoch 117
Validation prc-auc = 0.342752
Epoch 118
Validation prc-auc = 0.352896
Epoch 119
Loss = 1.3953e-01, PNorm = 31.1789, GNorm = 3.7290, lr_0 = 8.2576e-04
Validation prc-auc = 0.354268
Epoch 120
Validation prc-auc = 0.362372
Epoch 121
Validation prc-auc = 0.356789
Epoch 122
Validation prc-auc = 0.343659
Epoch 123
Validation prc-auc = 0.346564
Epoch 124
Loss = 1.1036e-01, PNorm = 31.2653, GNorm = 1.9354, lr_0 = 8.1870e-04
Validation prc-auc = 0.355812
Epoch 125
Validation prc-auc = 0.347524
Epoch 126
Validation prc-auc = 0.343229
Epoch 127
Validation prc-auc = 0.341664
Epoch 128
Validation prc-auc = 0.329240
Epoch 129
Loss = 1.0209e-01, PNorm = 31.3529, GNorm = 2.4993, lr_0 = 8.1170e-04
Validation prc-auc = 0.333069
Epoch 130
Validation prc-auc = 0.337727
Epoch 131
Validation prc-auc = 0.327306
Epoch 132
Validation prc-auc = 0.332466
Epoch 133
Validation prc-auc = 0.344792
Epoch 134
Loss = 1.4314e-01, PNorm = 31.4522, GNorm = 5.3229, lr_0 = 8.0476e-04
Validation prc-auc = 0.342663
Epoch 135
Validation prc-auc = 0.342022
Epoch 136
Validation prc-auc = 0.337652
Epoch 137
Validation prc-auc = 0.355143
Epoch 138
Validation prc-auc = 0.401506
Epoch 139
Loss = 1.0266e-01, PNorm = 31.5278, GNorm = 2.9261, lr_0 = 7.9788e-04
Validation prc-auc = 0.391991
Epoch 140
Validation prc-auc = 0.395580
Epoch 141
Validation prc-auc = 0.397880
Epoch 142
Validation prc-auc = 0.400957
Epoch 143
Validation prc-auc = 0.404953
Epoch 144
Loss = 1.9058e-01, PNorm = 31.5875, GNorm = 2.2058, lr_0 = 7.9106e-04
Validation prc-auc = 0.401572
Epoch 145
Validation prc-auc = 0.402857
Epoch 146
Validation prc-auc = 0.405481
Epoch 147
Validation prc-auc = 0.416108
Epoch 148
Validation prc-auc = 0.406576
Epoch 149
Loss = 1.3565e-01, PNorm = 31.6624, GNorm = 4.9015, lr_0 = 7.8430e-04
Validation prc-auc = 0.401440
Epoch 150
Validation prc-auc = 0.398566
Epoch 151
Validation prc-auc = 0.395812
Epoch 152
Validation prc-auc = 0.393266
Epoch 153
Validation prc-auc = 0.395462
Epoch 154
Loss = 8.6414e-02, PNorm = 31.7340, GNorm = 5.1343, lr_0 = 7.7759e-04
Validation prc-auc = 0.402632
Epoch 155
Validation prc-auc = 0.401796
Epoch 156
Validation prc-auc = 0.400251
Epoch 157
Validation prc-auc = 0.401939
Epoch 158
Validation prc-auc = 0.406510
Epoch 159
Loss = 7.9270e-02, PNorm = 31.7983, GNorm = 1.7122, lr_0 = 7.7095e-04
Validation prc-auc = 0.409071
Epoch 160
Validation prc-auc = 0.406603
Epoch 161
Validation prc-auc = 0.406019
Epoch 162
Validation prc-auc = 0.411830
Epoch 163
Validation prc-auc = 0.415984
Epoch 164
Loss = 9.3245e-02, PNorm = 31.8677, GNorm = 2.0250, lr_0 = 7.6436e-04
Validation prc-auc = 0.425473
Epoch 165
Validation prc-auc = 0.424000
Epoch 166
Validation prc-auc = 0.361610
Epoch 167
Validation prc-auc = 0.368132
Epoch 168
Validation prc-auc = 0.434605
Epoch 169
Loss = 8.6560e-02, PNorm = 31.9431, GNorm = 2.0103, lr_0 = 7.5782e-04
Validation prc-auc = 0.427196
Epoch 170
Validation prc-auc = 0.425614
Epoch 171
Validation prc-auc = 0.380494
Epoch 172
Validation prc-auc = 0.366741
Epoch 173
Validation prc-auc = 0.363376
Epoch 174
Loss = 9.1514e-02, PNorm = 32.0182, GNorm = 2.9110, lr_0 = 7.5134e-04
Validation prc-auc = 0.366431
Epoch 175
Validation prc-auc = 0.359537
Epoch 176
Validation prc-auc = 0.353221
Epoch 177
Validation prc-auc = 0.349914
Epoch 178
Validation prc-auc = 0.355595
Epoch 179
Loss = 7.3777e-02, PNorm = 32.0745, GNorm = 1.2699, lr_0 = 7.4492e-04
Validation prc-auc = 0.372547
Epoch 180
Validation prc-auc = 0.373809
Epoch 181
Validation prc-auc = 0.356179
Epoch 182
Validation prc-auc = 0.352078
Epoch 183
Validation prc-auc = 0.408364
Epoch 184
Loss = 1.2567e-01, PNorm = 32.1226, GNorm = 2.7501, lr_0 = 7.3855e-04
Validation prc-auc = 0.365756
Epoch 185
Validation prc-auc = 0.355358
Epoch 186
Validation prc-auc = 0.347904
Epoch 187
Validation prc-auc = 0.360649
Epoch 188
Validation prc-auc = 0.344559
Epoch 189
Loss = 4.7344e-02, PNorm = 32.1839, GNorm = 1.1979, lr_0 = 7.3224e-04
Validation prc-auc = 0.338320
Epoch 190
Validation prc-auc = 0.358915
Epoch 191
Validation prc-auc = 0.364228
Epoch 192
Validation prc-auc = 0.365988
Epoch 193
Validation prc-auc = 0.359503
Epoch 194
Loss = 1.3358e-01, PNorm = 32.2417, GNorm = 4.8401, lr_0 = 7.2598e-04
Validation prc-auc = 0.363046
Epoch 195
Validation prc-auc = 0.369954
Epoch 196
Validation prc-auc = 0.360388
Epoch 197
Validation prc-auc = 0.360793
Epoch 198
Validation prc-auc = 0.366091
Epoch 199
Loss = 7.8391e-02, PNorm = 32.2971, GNorm = 3.4373, lr_0 = 7.1977e-04
Validation prc-auc = 0.372003
Epoch 200
Validation prc-auc = 0.373797
Epoch 201
Validation prc-auc = 0.359605
Epoch 202
Validation prc-auc = 0.366892
Epoch 203
Validation prc-auc = 0.363829
Epoch 204
Loss = 8.2005e-02, PNorm = 32.3437, GNorm = 1.8310, lr_0 = 7.1362e-04
Validation prc-auc = 0.363765
Epoch 205
Validation prc-auc = 0.361720
Epoch 206
Validation prc-auc = 0.358875
Epoch 207
Validation prc-auc = 0.346212
Epoch 208
Validation prc-auc = 0.351053
Epoch 209
Loss = 3.6423e-02, PNorm = 32.3984, GNorm = 0.7079, lr_0 = 7.0752e-04
Validation prc-auc = 0.358969
Epoch 210
Validation prc-auc = 0.350003
Epoch 211
Validation prc-auc = 0.345529
Epoch 212
Validation prc-auc = 0.331026
Epoch 213
Validation prc-auc = 0.339080
Epoch 214
Loss = 5.8781e-02, PNorm = 32.4534, GNorm = 1.5278, lr_0 = 7.0147e-04
Validation prc-auc = 0.348222
Epoch 215
Validation prc-auc = 0.367138
Epoch 216
Validation prc-auc = 0.356106
Epoch 217
Validation prc-auc = 0.349154
Epoch 218
Validation prc-auc = 0.345705
Epoch 219
Loss = 6.4349e-02, PNorm = 32.5059, GNorm = 2.6722, lr_0 = 6.9548e-04
Validation prc-auc = 0.347736
Epoch 220
Validation prc-auc = 0.351858
Epoch 221
Validation prc-auc = 0.353095
Epoch 222
Validation prc-auc = 0.352061
Epoch 223
Validation prc-auc = 0.348109
Epoch 224
Loss = 6.9235e-02, PNorm = 32.5582, GNorm = 1.7795, lr_0 = 6.8953e-04
Validation prc-auc = 0.343652
Epoch 225
Validation prc-auc = 0.345260
Epoch 226
Validation prc-auc = 0.349976
Epoch 227
Validation prc-auc = 0.346444
Epoch 228
Validation prc-auc = 0.343137
Epoch 229
Loss = 4.1884e-02, PNorm = 32.6022, GNorm = 1.0319, lr_0 = 6.8364e-04
Validation prc-auc = 0.341901
Epoch 230
Validation prc-auc = 0.341543
Epoch 231
Validation prc-auc = 0.342306
Epoch 232
Validation prc-auc = 0.337255
Epoch 233
Validation prc-auc = 0.334093
Epoch 234
Loss = 6.1507e-02, PNorm = 32.6505, GNorm = 3.0848, lr_0 = 6.7779e-04
Validation prc-auc = 0.334755
Epoch 235
Validation prc-auc = 0.339564
Epoch 236
Validation prc-auc = 0.332441
Epoch 237
Validation prc-auc = 0.348407
Epoch 238
Validation prc-auc = 0.341144
Epoch 239
Loss = 9.5694e-02, PNorm = 32.6844, GNorm = 3.6744, lr_0 = 6.7200e-04
Validation prc-auc = 0.335485
Epoch 240
Validation prc-auc = 0.339820
Epoch 241
Validation prc-auc = 0.342477
Epoch 242
Validation prc-auc = 0.343279
Epoch 243
Validation prc-auc = 0.343879
Epoch 244
Loss = 8.5780e-02, PNorm = 32.7217, GNorm = 5.2721, lr_0 = 6.6625e-04
Validation prc-auc = 0.345887
Epoch 245
Validation prc-auc = 0.352873
Epoch 246
Validation prc-auc = 0.356405
Epoch 247
Validation prc-auc = 0.360859
Epoch 248
Validation prc-auc = 0.355347
Epoch 249
Loss = 6.9373e-02, PNorm = 32.7774, GNorm = 3.2873, lr_0 = 6.6056e-04
Validation prc-auc = 0.341660
Epoch 250
Validation prc-auc = 0.336272
Epoch 251
Validation prc-auc = 0.339666
Epoch 252
Validation prc-auc = 0.335723
Epoch 253
Validation prc-auc = 0.324454
Epoch 254
Loss = 3.2362e-02, PNorm = 32.8176, GNorm = 0.8245, lr_0 = 6.5491e-04
Validation prc-auc = 0.324768
Epoch 255
Validation prc-auc = 0.325344
Epoch 256
Validation prc-auc = 0.328893
Epoch 257
Validation prc-auc = 0.342413
Epoch 258
Validation prc-auc = 0.345667
Epoch 259
Loss = 5.6411e-02, PNorm = 32.8524, GNorm = 3.0903, lr_0 = 6.4931e-04
Validation prc-auc = 0.350326
Epoch 260
Validation prc-auc = 0.350584
Epoch 261
Validation prc-auc = 0.407177
Epoch 262
Validation prc-auc = 0.403872
Epoch 263
Validation prc-auc = 0.393621
Epoch 264
Loss = 5.6979e-02, PNorm = 32.8898, GNorm = 1.1163, lr_0 = 6.4376e-04
Validation prc-auc = 0.396722
Epoch 265
Validation prc-auc = 0.401464
Epoch 266
Validation prc-auc = 0.394443
Epoch 267
Validation prc-auc = 0.387381
Epoch 268
Validation prc-auc = 0.343134
Epoch 269
Loss = 7.4264e-02, PNorm = 32.9419, GNorm = 2.3418, lr_0 = 6.3826e-04
Validation prc-auc = 0.335389
Epoch 270
Validation prc-auc = 0.342850
Epoch 271
Validation prc-auc = 0.349914
Epoch 272
Validation prc-auc = 0.351518
Epoch 273
Validation prc-auc = 0.403020
Epoch 274
Loss = 1.0164e-01, PNorm = 32.9713, GNorm = 3.2441, lr_0 = 6.3280e-04
Validation prc-auc = 0.404468
Epoch 275
Validation prc-auc = 0.354244
Epoch 276
Validation prc-auc = 0.352352
Epoch 277
Validation prc-auc = 0.351996
Epoch 278
Validation prc-auc = 0.346998
Epoch 279
Loss = 4.5052e-02, PNorm = 33.0031, GNorm = 1.9140, lr_0 = 6.2739e-04
Validation prc-auc = 0.339034
Epoch 280
Validation prc-auc = 0.339349
Epoch 281
Validation prc-auc = 0.344768
Epoch 282
Validation prc-auc = 0.342674
Epoch 283
Validation prc-auc = 0.346760
Epoch 284
Loss = 7.7939e-02, PNorm = 33.0416, GNorm = 3.7032, lr_0 = 6.2203e-04
Validation prc-auc = 0.333242
Epoch 285
Validation prc-auc = 0.336187
Epoch 286
Validation prc-auc = 0.339428
Epoch 287
Validation prc-auc = 0.338922
Epoch 288
Validation prc-auc = 0.337790
Epoch 289
Loss = 4.6408e-02, PNorm = 33.0767, GNorm = 1.6327, lr_0 = 6.1671e-04
Validation prc-auc = 0.342824
Epoch 290
Validation prc-auc = 0.329623
Epoch 291
Validation prc-auc = 0.326070
Epoch 292
Validation prc-auc = 0.321829
Epoch 293
Validation prc-auc = 0.317197
Epoch 294
Loss = 3.1940e-02, PNorm = 33.1096, GNorm = 0.5399, lr_0 = 6.1144e-04
Validation prc-auc = 0.315172
Epoch 295
Validation prc-auc = 0.360392
Epoch 296
Validation prc-auc = 0.358939
Epoch 297
Validation prc-auc = 0.357644
Epoch 298
Validation prc-auc = 0.358430
Epoch 299
Loss = 1.9806e-02, PNorm = 33.1434, GNorm = 0.7043, lr_0 = 6.0621e-04
Validation prc-auc = 0.360642
Model 0 best validation prc-auc = 0.434605 on epoch 168
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.569017
Ensemble test prc-auc = 0.569017
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.090791
Epoch 1
Validation prc-auc = 0.090657
Epoch 2
Validation prc-auc = 0.093806
Epoch 3
Validation prc-auc = 0.102164
Epoch 4
Loss = 1.1778e+00, PNorm = 29.2061, GNorm = 11.4600, lr_0 = 6.5000e-04
Validation prc-auc = 0.117103
Epoch 5
Validation prc-auc = 0.145144
Epoch 6
Validation prc-auc = 0.176046
Epoch 7
Validation prc-auc = 0.220578
Epoch 8
Validation prc-auc = 0.246728
Epoch 9
Loss = 7.7681e-01, PNorm = 29.2341, GNorm = 9.9083, lr_0 = 9.9743e-04
Validation prc-auc = 0.291969
Epoch 10
Validation prc-auc = 0.342556
Epoch 11
Validation prc-auc = 0.363311
Epoch 12
Validation prc-auc = 0.369003
Epoch 13
Validation prc-auc = 0.384783
Epoch 14
Loss = 7.9596e-01, PNorm = 29.2734, GNorm = 6.4365, lr_0 = 9.8890e-04
Validation prc-auc = 0.383938
Epoch 15
Validation prc-auc = 0.390260
Epoch 16
Validation prc-auc = 0.400724
Epoch 17
Validation prc-auc = 0.400335
Epoch 18
Validation prc-auc = 0.446284
Epoch 19
Loss = 6.9982e-01, PNorm = 29.3232, GNorm = 5.6872, lr_0 = 9.8045e-04
Validation prc-auc = 0.427017
Epoch 20
Validation prc-auc = 0.417663
Epoch 21
Validation prc-auc = 0.416544
Epoch 22
Validation prc-auc = 0.420019
Epoch 23
Validation prc-auc = 0.417847
Epoch 24
Loss = 5.9066e-01, PNorm = 29.3687, GNorm = 6.1896, lr_0 = 9.7207e-04
Validation prc-auc = 0.418585
Epoch 25
Validation prc-auc = 0.423926
Epoch 26
Validation prc-auc = 0.428844
Epoch 27
Validation prc-auc = 0.427440
Epoch 28
Validation prc-auc = 0.425000
Epoch 29
Loss = 5.9938e-01, PNorm = 29.4266, GNorm = 4.9845, lr_0 = 9.6376e-04
Validation prc-auc = 0.425363
Epoch 30
Validation prc-auc = 0.426840
Epoch 31
Validation prc-auc = 0.424057
Epoch 32
Validation prc-auc = 0.420154
Epoch 33
Validation prc-auc = 0.411764
Epoch 34
Loss = 4.0698e-01, PNorm = 29.4866, GNorm = 5.1984, lr_0 = 9.5552e-04
Validation prc-auc = 0.391288
Epoch 35
Validation prc-auc = 0.383941
Epoch 36
Validation prc-auc = 0.387010
Epoch 37
Validation prc-auc = 0.384608
Epoch 38
Validation prc-auc = 0.374443
Epoch 39
Loss = 4.9768e-01, PNorm = 29.5677, GNorm = 5.7705, lr_0 = 9.4735e-04
Validation prc-auc = 0.366739
Epoch 40
Validation prc-auc = 0.358575
Epoch 41
Validation prc-auc = 0.361549
Epoch 42
Validation prc-auc = 0.362493
Epoch 43
Validation prc-auc = 0.361229
Epoch 44
Loss = 3.3166e-01, PNorm = 29.6559, GNorm = 7.2536, lr_0 = 9.3925e-04
Validation prc-auc = 0.369475
Epoch 45
Validation prc-auc = 0.370502
Epoch 46
Validation prc-auc = 0.384596
Epoch 47
Validation prc-auc = 0.383250
Epoch 48
Validation prc-auc = 0.379505
Epoch 49
Loss = 3.1789e-01, PNorm = 29.7556, GNorm = 6.1237, lr_0 = 9.3122e-04
Validation prc-auc = 0.381562
Epoch 50
Validation prc-auc = 0.376592
Epoch 51
Validation prc-auc = 0.376736
Epoch 52
Validation prc-auc = 0.366708
Epoch 53
Validation prc-auc = 0.359546
Epoch 54
Loss = 3.3082e-01, PNorm = 29.8623, GNorm = 3.8574, lr_0 = 9.2326e-04
Validation prc-auc = 0.355106
Epoch 55
Validation prc-auc = 0.357104
Epoch 56
Validation prc-auc = 0.357299
Epoch 57
Validation prc-auc = 0.356451
Epoch 58
Validation prc-auc = 0.353773
Epoch 59
Loss = 2.8961e-01, PNorm = 29.9857, GNorm = 2.8280, lr_0 = 9.1537e-04
Validation prc-auc = 0.345851
Epoch 60
Validation prc-auc = 0.348393
Epoch 61
Validation prc-auc = 0.351194
Epoch 62
Validation prc-auc = 0.353327
Epoch 63
Validation prc-auc = 0.356822
Epoch 64
Loss = 2.8751e-01, PNorm = 30.1141, GNorm = 3.6005, lr_0 = 9.0754e-04
Validation prc-auc = 0.353780
Epoch 65
Validation prc-auc = 0.361811
Epoch 66
Validation prc-auc = 0.368934
Epoch 67
Validation prc-auc = 0.361255
Epoch 68
Validation prc-auc = 0.357591
Epoch 69
Loss = 2.3197e-01, PNorm = 30.2371, GNorm = 4.7837, lr_0 = 8.9978e-04
Validation prc-auc = 0.351477
Epoch 70
Validation prc-auc = 0.359125
Epoch 71
Validation prc-auc = 0.357126
Epoch 72
Validation prc-auc = 0.357305
Epoch 73
Validation prc-auc = 0.377499
Epoch 74
Loss = 2.0717e-01, PNorm = 30.3606, GNorm = 5.2484, lr_0 = 8.9209e-04
Validation prc-auc = 0.371795
Epoch 75
Validation prc-auc = 0.376219
Epoch 76
Validation prc-auc = 0.377037
Epoch 77
Validation prc-auc = 0.388950
Epoch 78
Validation prc-auc = 0.408629
Epoch 79
Loss = 1.8351e-01, PNorm = 30.4895, GNorm = 2.4957, lr_0 = 8.8447e-04
Validation prc-auc = 0.415635
Epoch 80
Validation prc-auc = 0.371386
Epoch 81
Validation prc-auc = 0.342962
Epoch 82
Validation prc-auc = 0.341702
Epoch 83
Validation prc-auc = 0.374203
Epoch 84
Loss = 2.3537e-01, PNorm = 30.6057, GNorm = 5.7120, lr_0 = 8.7691e-04
Validation prc-auc = 0.373415
Epoch 85
Validation prc-auc = 0.376015
Epoch 86
Validation prc-auc = 0.381290
Epoch 87
Validation prc-auc = 0.365615
Epoch 88
Validation prc-auc = 0.371696
Epoch 89
Loss = 1.4362e-01, PNorm = 30.7125, GNorm = 2.6073, lr_0 = 8.6941e-04
Validation prc-auc = 0.318476
Epoch 90
Validation prc-auc = 0.327905
Epoch 91
Validation prc-auc = 0.328785
Epoch 92
Validation prc-auc = 0.339433
Epoch 93
Validation prc-auc = 0.345007
Epoch 94
Loss = 1.8131e-01, PNorm = 30.8182, GNorm = 2.6158, lr_0 = 8.6198e-04
Validation prc-auc = 0.397393
Epoch 95
Validation prc-auc = 0.393183
Epoch 96
Validation prc-auc = 0.402025
Epoch 97
Validation prc-auc = 0.414630
Epoch 98
Validation prc-auc = 0.327700
Epoch 99
Loss = 1.7943e-01, PNorm = 30.9000, GNorm = 6.3216, lr_0 = 8.5461e-04
Validation prc-auc = 0.316149
Epoch 100
Validation prc-auc = 0.319068
Epoch 101
Validation prc-auc = 0.337334
Epoch 102
Validation prc-auc = 0.329007
Epoch 103
Validation prc-auc = 0.335055
Epoch 104
Loss = 2.1409e-01, PNorm = 30.9869, GNorm = 4.0548, lr_0 = 8.4730e-04
Validation prc-auc = 0.325873
Epoch 105
Validation prc-auc = 0.324599
Epoch 106
Validation prc-auc = 0.324628
Epoch 107
Validation prc-auc = 0.328307
Epoch 108
Validation prc-auc = 0.342220
Epoch 109
Loss = 1.6342e-01, PNorm = 31.0892, GNorm = 3.4449, lr_0 = 8.4006e-04
Validation prc-auc = 0.341373
Epoch 110
Validation prc-auc = 0.332213
Epoch 111
Validation prc-auc = 0.334348
Epoch 112
Validation prc-auc = 0.358996
Epoch 113
Validation prc-auc = 0.372856
Epoch 114
Loss = 1.3451e-01, PNorm = 31.1932, GNorm = 3.0296, lr_0 = 8.3288e-04
Validation prc-auc = 0.355867
Epoch 115
Validation prc-auc = 0.342640
Epoch 116
Validation prc-auc = 0.335334
Epoch 117
Validation prc-auc = 0.347349
Epoch 118
Validation prc-auc = 0.351846
Epoch 119
Loss = 1.7807e-01, PNorm = 31.2841, GNorm = 1.4916, lr_0 = 8.2576e-04
Validation prc-auc = 0.326691
Epoch 120
Validation prc-auc = 0.321877
Epoch 121
Validation prc-auc = 0.322275
Epoch 122
Validation prc-auc = 0.320292
Epoch 123
Validation prc-auc = 0.326552
Epoch 124
Loss = 1.4421e-01, PNorm = 31.3700, GNorm = 2.6781, lr_0 = 8.1870e-04
Validation prc-auc = 0.328467
Epoch 125
Validation prc-auc = 0.342847
Epoch 126
Validation prc-auc = 0.347341
Epoch 127
Validation prc-auc = 0.346039
Epoch 128
Validation prc-auc = 0.338018
Epoch 129
Loss = 1.3339e-01, PNorm = 31.4686, GNorm = 3.2024, lr_0 = 8.1170e-04
Validation prc-auc = 0.340217
Epoch 130
Validation prc-auc = 0.353733
Epoch 131
Validation prc-auc = 0.357544
Epoch 132
Validation prc-auc = 0.342922
Epoch 133
Validation prc-auc = 0.332039
Epoch 134
Loss = 1.3161e-01, PNorm = 31.5479, GNorm = 3.8483, lr_0 = 8.0476e-04
Validation prc-auc = 0.351091
Epoch 135
Validation prc-auc = 0.372604
Epoch 136
Validation prc-auc = 0.377762
Epoch 137
Validation prc-auc = 0.382391
Epoch 138
Validation prc-auc = 0.379190
Epoch 139
Loss = 2.5882e-01, PNorm = 31.6127, GNorm = 4.3829, lr_0 = 7.9788e-04
Validation prc-auc = 0.356793
Epoch 140
Validation prc-auc = 0.364403
Epoch 141
Validation prc-auc = 0.374122
Epoch 142
Validation prc-auc = 0.352877
Epoch 143
Validation prc-auc = 0.335495
Epoch 144
Loss = 1.3189e-01, PNorm = 31.6926, GNorm = 6.2688, lr_0 = 7.9106e-04
Validation prc-auc = 0.323576
Epoch 145
Validation prc-auc = 0.326030
Epoch 146
Validation prc-auc = 0.333549
Epoch 147
Validation prc-auc = 0.321077
Epoch 148
Validation prc-auc = 0.318607
Epoch 149
Loss = 1.3668e-01, PNorm = 31.7698, GNorm = 4.2544, lr_0 = 7.8430e-04
Validation prc-auc = 0.328753
Epoch 150
Validation prc-auc = 0.342088
Epoch 151
Validation prc-auc = 0.334524
Epoch 152
Validation prc-auc = 0.331001
Epoch 153
Validation prc-auc = 0.329662
Epoch 154
Loss = 9.9304e-02, PNorm = 31.8467, GNorm = 2.0787, lr_0 = 7.7759e-04
Validation prc-auc = 0.322607
Epoch 155
Validation prc-auc = 0.327992
Epoch 156
Validation prc-auc = 0.330603
Epoch 157
Validation prc-auc = 0.325688
Epoch 158
Validation prc-auc = 0.321238
Epoch 159
Loss = 7.7529e-02, PNorm = 31.9087, GNorm = 1.9281, lr_0 = 7.7095e-04
Validation prc-auc = 0.327662
Epoch 160
Validation prc-auc = 0.331407
Epoch 161
Validation prc-auc = 0.337990
Epoch 162
Validation prc-auc = 0.348770
Epoch 163
Validation prc-auc = 0.355614
Epoch 164
Loss = 6.6958e-02, PNorm = 31.9786, GNorm = 1.2022, lr_0 = 7.6436e-04
Validation prc-auc = 0.360830
Epoch 165
Validation prc-auc = 0.353374
Epoch 166
Validation prc-auc = 0.364881
Epoch 167
Validation prc-auc = 0.354251
Epoch 168
Validation prc-auc = 0.345077
Epoch 169
Loss = 8.3147e-02, PNorm = 32.0379, GNorm = 2.1827, lr_0 = 7.5782e-04
Validation prc-auc = 0.344418
Epoch 170
Validation prc-auc = 0.392736
Epoch 171
Validation prc-auc = 0.340901
Epoch 172
Validation prc-auc = 0.331140
Epoch 173
Validation prc-auc = 0.314308
Epoch 174
Loss = 1.4950e-01, PNorm = 32.1059, GNorm = 5.3353, lr_0 = 7.5134e-04
Validation prc-auc = 0.313916
Epoch 175
Validation prc-auc = 0.330670
Epoch 176
Validation prc-auc = 0.334550
Epoch 177
Validation prc-auc = 0.336024
Epoch 178
Validation prc-auc = 0.320804
Epoch 179
Loss = 1.2377e-01, PNorm = 32.1868, GNorm = 3.4272, lr_0 = 7.4492e-04
Validation prc-auc = 0.310963
Epoch 180
Validation prc-auc = 0.313656
Epoch 181
Validation prc-auc = 0.341366
Epoch 182
Validation prc-auc = 0.345751
Epoch 183
Validation prc-auc = 0.347623
Epoch 184
Loss = 1.3762e-01, PNorm = 32.2698, GNorm = 3.3097, lr_0 = 7.3855e-04
Validation prc-auc = 0.350276
Epoch 185
Validation prc-auc = 0.350141
Epoch 186
Validation prc-auc = 0.355707
Epoch 187
Validation prc-auc = 0.409863
Epoch 188
Validation prc-auc = 0.410723
Epoch 189
Loss = 7.6265e-02, PNorm = 32.3285, GNorm = 1.4377, lr_0 = 7.3224e-04
Validation prc-auc = 0.412100
Epoch 190
Validation prc-auc = 0.363393
Epoch 191
Validation prc-auc = 0.359597
Epoch 192
Validation prc-auc = 0.359003
Epoch 193
Validation prc-auc = 0.357975
Epoch 194
Loss = 8.1578e-02, PNorm = 32.3844, GNorm = 1.3575, lr_0 = 7.2598e-04
Validation prc-auc = 0.359572
Epoch 195
Validation prc-auc = 0.358506
Epoch 196
Validation prc-auc = 0.353481
Epoch 197
Validation prc-auc = 0.342686
Epoch 198
Validation prc-auc = 0.332100
Epoch 199
Loss = 5.5997e-02, PNorm = 32.4447, GNorm = 0.8950, lr_0 = 7.1977e-04
Validation prc-auc = 0.317902
Epoch 200
Validation prc-auc = 0.318021
Epoch 201
Validation prc-auc = 0.337035
Epoch 202
Validation prc-auc = 0.342857
Epoch 203
Validation prc-auc = 0.355295
Epoch 204
Loss = 9.7470e-02, PNorm = 32.4981, GNorm = 1.1901, lr_0 = 7.1362e-04
Validation prc-auc = 0.350361
Epoch 205
Validation prc-auc = 0.350529
Epoch 206
Validation prc-auc = 0.352346
Epoch 207
Validation prc-auc = 0.351617
Epoch 208
Validation prc-auc = 0.358102
Epoch 209
Loss = 5.9815e-02, PNorm = 32.5541, GNorm = 1.8963, lr_0 = 7.0752e-04
Validation prc-auc = 0.367851
Epoch 210
Validation prc-auc = 0.372554
Epoch 211
Validation prc-auc = 0.376575
Epoch 212
Validation prc-auc = 0.360838
Epoch 213
Validation prc-auc = 0.366517
Epoch 214
Loss = 7.2649e-02, PNorm = 32.6060, GNorm = 2.8591, lr_0 = 7.0147e-04
Validation prc-auc = 0.357522
Epoch 215
Validation prc-auc = 0.351207
Epoch 216
Validation prc-auc = 0.350907
Epoch 217
Validation prc-auc = 0.347156
Epoch 218
Validation prc-auc = 0.334736
Epoch 219
Loss = 3.7540e-02, PNorm = 32.6656, GNorm = 1.1331, lr_0 = 6.9548e-04
Validation prc-auc = 0.337470
Epoch 220
Validation prc-auc = 0.322392
Epoch 221
Validation prc-auc = 0.310917
Epoch 222
Validation prc-auc = 0.315762
Epoch 223
Validation prc-auc = 0.311591
Epoch 224
Loss = 6.0375e-02, PNorm = 32.7250, GNorm = 3.0957, lr_0 = 6.8953e-04
Validation prc-auc = 0.315180
Epoch 225
Validation prc-auc = 0.334111
Epoch 226
Validation prc-auc = 0.336586
Epoch 227
Validation prc-auc = 0.344993
Epoch 228
Validation prc-auc = 0.340559
Epoch 229
Loss = 5.2161e-02, PNorm = 32.7739, GNorm = 3.4248, lr_0 = 6.8364e-04
Validation prc-auc = 0.350092
Epoch 230
Validation prc-auc = 0.346482
Epoch 231
Validation prc-auc = 0.393517
Epoch 232
Validation prc-auc = 0.397807
Epoch 233
Validation prc-auc = 0.392281
Epoch 234
Loss = 1.0532e-01, PNorm = 32.8287, GNorm = 2.8710, lr_0 = 6.7779e-04
Validation prc-auc = 0.393972
Epoch 235
Validation prc-auc = 0.399288
Epoch 236
Validation prc-auc = 0.409608
Epoch 237
Validation prc-auc = 0.359284
Epoch 238
Validation prc-auc = 0.359125
Epoch 239
Loss = 6.2779e-02, PNorm = 32.8908, GNorm = 3.6065, lr_0 = 6.7200e-04
Validation prc-auc = 0.356909
Epoch 240
Validation prc-auc = 0.351975
Epoch 241
Validation prc-auc = 0.359283
Epoch 242
Validation prc-auc = 0.348187
Epoch 243
Validation prc-auc = 0.351240
Epoch 244
Loss = 3.2761e-02, PNorm = 32.9447, GNorm = 1.1810, lr_0 = 6.6625e-04
Validation prc-auc = 0.345470
Epoch 245
Validation prc-auc = 0.352702
Epoch 246
Validation prc-auc = 0.353567
Epoch 247
Validation prc-auc = 0.352254
Epoch 248
Validation prc-auc = 0.342703
Epoch 249
Loss = 4.0167e-02, PNorm = 32.9921, GNorm = 1.1084, lr_0 = 6.6056e-04
Validation prc-auc = 0.344145
Epoch 250
Validation prc-auc = 0.340958
Epoch 251
Validation prc-auc = 0.339656
Epoch 252
Validation prc-auc = 0.337778
Epoch 253
Validation prc-auc = 0.335674
Epoch 254
Loss = 5.8775e-02, PNorm = 33.0369, GNorm = 1.1274, lr_0 = 6.5491e-04
Validation prc-auc = 0.398253
Epoch 255
Validation prc-auc = 0.387160
Epoch 256
Validation prc-auc = 0.389998
Epoch 257
Validation prc-auc = 0.384007
Epoch 258
Validation prc-auc = 0.379732
Epoch 259
Loss = 5.4562e-02, PNorm = 33.0753, GNorm = 2.2075, lr_0 = 6.4931e-04
Validation prc-auc = 0.380724
Epoch 260
Validation prc-auc = 0.379219
Epoch 261
Validation prc-auc = 0.380293
Epoch 262
Validation prc-auc = 0.369162
Epoch 263
Validation prc-auc = 0.369725
Epoch 264
Loss = 4.0267e-02, PNorm = 33.1204, GNorm = 1.6254, lr_0 = 6.4376e-04
Validation prc-auc = 0.371922
Epoch 265
Validation prc-auc = 0.373650
Epoch 266
Validation prc-auc = 0.374605
Epoch 267
Validation prc-auc = 0.383558
Epoch 268
Validation prc-auc = 0.387508
Epoch 269
Loss = 3.4108e-02, PNorm = 33.1691, GNorm = 1.8324, lr_0 = 6.3826e-04
Validation prc-auc = 0.390258
Epoch 270
Validation prc-auc = 0.393446
Epoch 271
Validation prc-auc = 0.387401
Epoch 272
Validation prc-auc = 0.389961
Epoch 273
Validation prc-auc = 0.398861
Epoch 274
Loss = 4.1066e-02, PNorm = 33.2208, GNorm = 1.8579, lr_0 = 6.3280e-04
Validation prc-auc = 0.403207
Epoch 275
Validation prc-auc = 0.408328
Epoch 276
Validation prc-auc = 0.409630
Epoch 277
Validation prc-auc = 0.411782
Epoch 278
Validation prc-auc = 0.401684
Epoch 279
Loss = 7.0500e-02, PNorm = 33.2713, GNorm = 2.0776, lr_0 = 6.2739e-04
Validation prc-auc = 0.353702
Epoch 280
Validation prc-auc = 0.336736
Epoch 281
Validation prc-auc = 0.341365
Epoch 282
Validation prc-auc = 0.340524
Epoch 283
Validation prc-auc = 0.342907
Epoch 284
Loss = 4.2617e-02, PNorm = 33.3154, GNorm = 1.0780, lr_0 = 6.2203e-04
Validation prc-auc = 0.383986
Epoch 285
Validation prc-auc = 0.376917
Epoch 286
Validation prc-auc = 0.374048
Epoch 287
Validation prc-auc = 0.384523
Epoch 288
Validation prc-auc = 0.387422
Epoch 289
Loss = 3.7852e-02, PNorm = 33.3669, GNorm = 1.6868, lr_0 = 6.1671e-04
Validation prc-auc = 0.383913
Epoch 290
Validation prc-auc = 0.391256
Epoch 291
Validation prc-auc = 0.388623
Epoch 292
Validation prc-auc = 0.398024
Epoch 293
Validation prc-auc = 0.331875
Epoch 294
Loss = 4.4608e-02, PNorm = 33.4101, GNorm = 1.6046, lr_0 = 6.1144e-04
Validation prc-auc = 0.327858
Epoch 295
Validation prc-auc = 0.387308
Epoch 296
Validation prc-auc = 0.399530
Epoch 297
Validation prc-auc = 0.401711
Epoch 298
Validation prc-auc = 0.397535
Epoch 299
Loss = 5.5458e-02, PNorm = 33.4427, GNorm = 0.5568, lr_0 = 6.0621e-04
Validation prc-auc = 0.381743
Model 0 best validation prc-auc = 0.446284 on epoch 18
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.423039
Ensemble test prc-auc = 0.423039
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.090558
Epoch 1
Validation prc-auc = 0.090771
Epoch 2
Validation prc-auc = 0.093011
Epoch 3
Validation prc-auc = 0.097455
Epoch 4
Loss = 1.1622e+00, PNorm = 29.2083, GNorm = 9.2791, lr_0 = 6.5000e-04
Validation prc-auc = 0.108499
Epoch 5
Validation prc-auc = 0.129744
Epoch 6
Validation prc-auc = 0.168005
Epoch 7
Validation prc-auc = 0.220469
Epoch 8
Validation prc-auc = 0.262025
Epoch 9
Loss = 8.1944e-01, PNorm = 29.2483, GNorm = 5.4060, lr_0 = 9.9743e-04
Validation prc-auc = 0.307390
Epoch 10
Validation prc-auc = 0.347176
Epoch 11
Validation prc-auc = 0.367502
Epoch 12
Validation prc-auc = 0.376499
Epoch 13
Validation prc-auc = 0.389410
Epoch 14
Loss = 7.0966e-01, PNorm = 29.2957, GNorm = 10.0551, lr_0 = 9.8890e-04
Validation prc-auc = 0.448127
Epoch 15
Validation prc-auc = 0.457365
Epoch 16
Validation prc-auc = 0.458260
Epoch 17
Validation prc-auc = 0.451433
Epoch 18
Validation prc-auc = 0.442224
Epoch 19
Loss = 5.6617e-01, PNorm = 29.3529, GNorm = 5.4574, lr_0 = 9.8045e-04
Validation prc-auc = 0.436404
Epoch 20
Validation prc-auc = 0.429905
Epoch 21
Validation prc-auc = 0.422229
Epoch 22
Validation prc-auc = 0.419225
Epoch 23
Validation prc-auc = 0.410233
Epoch 24
Loss = 4.6913e-01, PNorm = 29.3968, GNorm = 5.0330, lr_0 = 9.7207e-04
Validation prc-auc = 0.407568
Epoch 25
Validation prc-auc = 0.407652
Epoch 26
Validation prc-auc = 0.407551
Epoch 27
Validation prc-auc = 0.403403
Epoch 28
Validation prc-auc = 0.389116
Epoch 29
Loss = 4.4568e-01, PNorm = 29.4468, GNorm = 7.1583, lr_0 = 9.6376e-04
Validation prc-auc = 0.387098
Epoch 30
Validation prc-auc = 0.381570
Epoch 31
Validation prc-auc = 0.373742
Epoch 32
Validation prc-auc = 0.379236
Epoch 33
Validation prc-auc = 0.392020
Epoch 34
Loss = 5.4011e-01, PNorm = 29.5004, GNorm = 8.5430, lr_0 = 9.5552e-04
Validation prc-auc = 0.397676
Epoch 35
Validation prc-auc = 0.406394
Epoch 36
Validation prc-auc = 0.405262
Epoch 37
Validation prc-auc = 0.399326
Epoch 38
Validation prc-auc = 0.380119
Epoch 39
Loss = 3.3344e-01, PNorm = 29.5703, GNorm = 4.6673, lr_0 = 9.4735e-04
Validation prc-auc = 0.381760
Epoch 40
Validation prc-auc = 0.381415
Epoch 41
Validation prc-auc = 0.382618
Epoch 42
Validation prc-auc = 0.381197
Epoch 43
Validation prc-auc = 0.382333
Epoch 44
Loss = 3.3871e-01, PNorm = 29.6509, GNorm = 3.4922, lr_0 = 9.3925e-04
Validation prc-auc = 0.386524
Epoch 45
Validation prc-auc = 0.391434
Epoch 46
Validation prc-auc = 0.389352
Epoch 47
Validation prc-auc = 0.383178
Epoch 48
Validation prc-auc = 0.383877
Epoch 49
Loss = 3.4476e-01, PNorm = 29.7487, GNorm = 4.6627, lr_0 = 9.3122e-04
Validation prc-auc = 0.383840
Epoch 50
Validation prc-auc = 0.376375
Epoch 51
Validation prc-auc = 0.364506
Epoch 52
Validation prc-auc = 0.367074
Epoch 53
Validation prc-auc = 0.372223
Epoch 54
Loss = 4.2859e-01, PNorm = 29.8316, GNorm = 7.3894, lr_0 = 9.2326e-04
Validation prc-auc = 0.364272
Epoch 55
Validation prc-auc = 0.359095
Epoch 56
Validation prc-auc = 0.359035
Epoch 57
Validation prc-auc = 0.353770
Epoch 58
Validation prc-auc = 0.349479
Epoch 59
Loss = 4.0047e-01, PNorm = 29.9408, GNorm = 7.4818, lr_0 = 9.1537e-04
Validation prc-auc = 0.343083
Epoch 60
Validation prc-auc = 0.341967
Epoch 61
Validation prc-auc = 0.338010
Epoch 62
Validation prc-auc = 0.341133
Epoch 63
Validation prc-auc = 0.345906
Epoch 64
Loss = 1.9383e-01, PNorm = 30.0263, GNorm = 2.6813, lr_0 = 9.0754e-04
Validation prc-auc = 0.347665
Epoch 65
Validation prc-auc = 0.353351
Epoch 66
Validation prc-auc = 0.361364
Epoch 67
Validation prc-auc = 0.367747
Epoch 68
Validation prc-auc = 0.364783
Epoch 69
Loss = 3.0273e-01, PNorm = 30.1449, GNorm = 5.2645, lr_0 = 8.9978e-04
Validation prc-auc = 0.374070
Epoch 70
Validation prc-auc = 0.380956
Epoch 71
Validation prc-auc = 0.409938
Epoch 72
Validation prc-auc = 0.397856
Epoch 73
Validation prc-auc = 0.394955
Epoch 74
Loss = 2.4965e-01, PNorm = 30.2647, GNorm = 5.5846, lr_0 = 8.9209e-04
Validation prc-auc = 0.396449
Epoch 75
Validation prc-auc = 0.397656
Epoch 76
Validation prc-auc = 0.432407
Epoch 77
Validation prc-auc = 0.406479
Epoch 78
Validation prc-auc = 0.401339
Epoch 79
Loss = 2.0216e-01, PNorm = 30.3772, GNorm = 3.6442, lr_0 = 8.8447e-04
Validation prc-auc = 0.399061
Epoch 80
Validation prc-auc = 0.331286
Epoch 81
Validation prc-auc = 0.323289
Epoch 82
Validation prc-auc = 0.320812
Epoch 83
Validation prc-auc = 0.308610
Epoch 84
Loss = 2.2541e-01, PNorm = 30.4793, GNorm = 4.3656, lr_0 = 8.7691e-04
Validation prc-auc = 0.314295
Epoch 85
Validation prc-auc = 0.313484
Epoch 86
Validation prc-auc = 0.313726
Epoch 87
Validation prc-auc = 0.313989
Epoch 88
Validation prc-auc = 0.315853
Epoch 89
Loss = 1.5637e-01, PNorm = 30.5907, GNorm = 2.7430, lr_0 = 8.6941e-04
Validation prc-auc = 0.324123
Epoch 90
Validation prc-auc = 0.333884
Epoch 91
Validation prc-auc = 0.339233
Epoch 92
Validation prc-auc = 0.340913
Epoch 93
Validation prc-auc = 0.335228
Epoch 94
Loss = 2.5227e-01, PNorm = 30.6829, GNorm = 7.2792, lr_0 = 8.6198e-04
Validation prc-auc = 0.343676
Epoch 95
Validation prc-auc = 0.334444
Epoch 96
Validation prc-auc = 0.339670
Epoch 97
Validation prc-auc = 0.341496
Epoch 98
Validation prc-auc = 0.337521
Epoch 99
Loss = 1.7735e-01, PNorm = 30.7732, GNorm = 3.7219, lr_0 = 8.5461e-04
Validation prc-auc = 0.328388
Epoch 100
Validation prc-auc = 0.322148
Epoch 101
Validation prc-auc = 0.315806
Epoch 102
Validation prc-auc = 0.315656
Epoch 103
Validation prc-auc = 0.307457
Epoch 104
Loss = 1.5908e-01, PNorm = 30.8535, GNorm = 3.5775, lr_0 = 8.4730e-04
Validation prc-auc = 0.306211
Epoch 105
Validation prc-auc = 0.304441
Epoch 106
Validation prc-auc = 0.356627
Epoch 107
Validation prc-auc = 0.352788
Epoch 108
Validation prc-auc = 0.346507
Epoch 109
Loss = 2.0828e-01, PNorm = 30.9323, GNorm = 8.1959, lr_0 = 8.4006e-04
Validation prc-auc = 0.361591
Epoch 110
Validation prc-auc = 0.313106
Epoch 111
Validation prc-auc = 0.318540
Epoch 112
Validation prc-auc = 0.309050
Epoch 113
Validation prc-auc = 0.307008
Epoch 114
Loss = 1.7941e-01, PNorm = 31.0103, GNorm = 2.2206, lr_0 = 8.3288e-04
Validation prc-auc = 0.317756
Epoch 115
Validation prc-auc = 0.324228
Epoch 116
Validation prc-auc = 0.329396
Epoch 117
Validation prc-auc = 0.336419
Epoch 118
Validation prc-auc = 0.323672
Epoch 119
Loss = 1.6779e-01, PNorm = 31.0999, GNorm = 5.6903, lr_0 = 8.2576e-04
Validation prc-auc = 0.326079
Epoch 120
Validation prc-auc = 0.345527
Epoch 121
Validation prc-auc = 0.348825
Epoch 122
Validation prc-auc = 0.346839
Epoch 123
Validation prc-auc = 0.351687
Epoch 124
Loss = 1.3499e-01, PNorm = 31.1751, GNorm = 1.8641, lr_0 = 8.1870e-04
Validation prc-auc = 0.354564
Epoch 125
Validation prc-auc = 0.351883
Epoch 126
Validation prc-auc = 0.345844
Epoch 127
Validation prc-auc = 0.337420
Epoch 128
Validation prc-auc = 0.323986
Epoch 129
Loss = 1.3700e-01, PNorm = 31.2486, GNorm = 4.4362, lr_0 = 8.1170e-04
Validation prc-auc = 0.314969
Epoch 130
Validation prc-auc = 0.314935
Epoch 131
Validation prc-auc = 0.300186
Epoch 132
Validation prc-auc = 0.309443
Epoch 133
Validation prc-auc = 0.310765
Epoch 134
Loss = 1.1317e-01, PNorm = 31.3263, GNorm = 2.1797, lr_0 = 8.0476e-04
Validation prc-auc = 0.311438
Epoch 135
Validation prc-auc = 0.322149
Epoch 136
Validation prc-auc = 0.325303
Epoch 137
Validation prc-auc = 0.326683
Epoch 138
Validation prc-auc = 0.329742
Epoch 139
Loss = 8.8440e-02, PNorm = 31.3964, GNorm = 1.1420, lr_0 = 7.9788e-04
Validation prc-auc = 0.333247
Epoch 140
Validation prc-auc = 0.331414
Epoch 141
Validation prc-auc = 0.334137
Epoch 142
Validation prc-auc = 0.338860
Epoch 143
Validation prc-auc = 0.337382
Epoch 144
Loss = 6.9300e-02, PNorm = 31.4683, GNorm = 2.7733, lr_0 = 7.9106e-04
Validation prc-auc = 0.343872
Epoch 145
Validation prc-auc = 0.355870
Epoch 146
Validation prc-auc = 0.355536
Epoch 147
Validation prc-auc = 0.350956
Epoch 148
Validation prc-auc = 0.353492
Epoch 149
Loss = 1.1058e-01, PNorm = 31.5460, GNorm = 1.4119, lr_0 = 7.8430e-04
Validation prc-auc = 0.351577
Epoch 150
Validation prc-auc = 0.356519
Epoch 151
Validation prc-auc = 0.400950
Epoch 152
Validation prc-auc = 0.402476
Epoch 153
Validation prc-auc = 0.402869
Epoch 154
Loss = 1.3645e-01, PNorm = 31.6245, GNorm = 3.5734, lr_0 = 7.7759e-04
Validation prc-auc = 0.400598
Epoch 155
Validation prc-auc = 0.395116
Epoch 156
Validation prc-auc = 0.401729
Epoch 157
Validation prc-auc = 0.405242
Epoch 158
Validation prc-auc = 0.404525
Epoch 159
Loss = 1.0013e-01, PNorm = 31.6902, GNorm = 3.2605, lr_0 = 7.7095e-04
Validation prc-auc = 0.405377
Epoch 160
Validation prc-auc = 0.406572
Epoch 161
Validation prc-auc = 0.356203
Epoch 162
Validation prc-auc = 0.355797
Epoch 163
Validation prc-auc = 0.358892
Epoch 164
Loss = 1.0644e-01, PNorm = 31.7648, GNorm = 2.3907, lr_0 = 7.6436e-04
Validation prc-auc = 0.342372
Epoch 165
Validation prc-auc = 0.331360
Epoch 166
Validation prc-auc = 0.329275
Epoch 167
Validation prc-auc = 0.344564
Epoch 168
Validation prc-auc = 0.346555
Epoch 169
Loss = 1.1139e-01, PNorm = 31.8233, GNorm = 3.3840, lr_0 = 7.5782e-04
Validation prc-auc = 0.396782
Epoch 170
Validation prc-auc = 0.398119
Epoch 171
Validation prc-auc = 0.391214
Epoch 172
Validation prc-auc = 0.398668
Epoch 173
Validation prc-auc = 0.381163
Epoch 174
Loss = 5.7838e-02, PNorm = 31.8882, GNorm = 1.0166, lr_0 = 7.5134e-04
Validation prc-auc = 0.382917
Epoch 175
Validation prc-auc = 0.384916
Epoch 176
Validation prc-auc = 0.376282
Epoch 177
Validation prc-auc = 0.376890
Epoch 178
Validation prc-auc = 0.376296
Epoch 179
Loss = 9.3514e-02, PNorm = 31.9354, GNorm = 2.3094, lr_0 = 7.4492e-04
Validation prc-auc = 0.391406
Epoch 180
Validation prc-auc = 0.388213
Epoch 181
Validation prc-auc = 0.387944
Epoch 182
Validation prc-auc = 0.387748
Epoch 183
Validation prc-auc = 0.384704
Epoch 184
Loss = 6.9026e-02, PNorm = 32.0043, GNorm = 3.3649, lr_0 = 7.3855e-04
Validation prc-auc = 0.383899
Epoch 185
Validation prc-auc = 0.385090
Epoch 186
Validation prc-auc = 0.384815
Epoch 187
Validation prc-auc = 0.384024
Epoch 188
Validation prc-auc = 0.325298
Epoch 189
Loss = 7.4258e-02, PNorm = 32.0785, GNorm = 1.8724, lr_0 = 7.3224e-04
Validation prc-auc = 0.322625
Epoch 190
Validation prc-auc = 0.323599
Epoch 191
Validation prc-auc = 0.337670
Epoch 192
Validation prc-auc = 0.332205
Epoch 193
Validation prc-auc = 0.342656
Epoch 194
Loss = 4.3859e-02, PNorm = 32.1457, GNorm = 0.8088, lr_0 = 7.2598e-04
Validation prc-auc = 0.391404
Epoch 195
Validation prc-auc = 0.387484
Epoch 196
Validation prc-auc = 0.393305
Epoch 197
Validation prc-auc = 0.395734
Epoch 198
Validation prc-auc = 0.403849
Epoch 199
Loss = 1.0477e-01, PNorm = 32.2216, GNorm = 5.4035, lr_0 = 7.1977e-04
Validation prc-auc = 0.409321
Epoch 200
Validation prc-auc = 0.354153
Epoch 201
Validation prc-auc = 0.342614
Epoch 202
Validation prc-auc = 0.344361
Epoch 203
Validation prc-auc = 0.345852
Epoch 204
Loss = 9.2137e-02, PNorm = 32.2907, GNorm = 3.6983, lr_0 = 7.1362e-04
Validation prc-auc = 0.350733
Epoch 205
Validation prc-auc = 0.351961
Epoch 206
Validation prc-auc = 0.355072
Epoch 207
Validation prc-auc = 0.357787
Epoch 208
Validation prc-auc = 0.416562
Epoch 209
Loss = 6.0887e-02, PNorm = 32.3533, GNorm = 0.6340, lr_0 = 7.0752e-04
Validation prc-auc = 0.421241
Epoch 210
Validation prc-auc = 0.408816
Epoch 211
Validation prc-auc = 0.402069
Epoch 212
Validation prc-auc = 0.400483
Epoch 213
Validation prc-auc = 0.397774
Epoch 214
Loss = 1.1675e-01, PNorm = 32.4157, GNorm = 2.9328, lr_0 = 7.0147e-04
Validation prc-auc = 0.397389
Epoch 215
Validation prc-auc = 0.401536
Epoch 216
Validation prc-auc = 0.400976
Epoch 217
Validation prc-auc = 0.396508
Epoch 218
Validation prc-auc = 0.399441
Epoch 219
Loss = 6.4464e-02, PNorm = 32.4714, GNorm = 1.4499, lr_0 = 6.9548e-04
Validation prc-auc = 0.393507
Epoch 220
Validation prc-auc = 0.393470
Epoch 221
Validation prc-auc = 0.404331
Epoch 222
Validation prc-auc = 0.403058
Epoch 223
Validation prc-auc = 0.399638
Epoch 224
Loss = 1.0506e-01, PNorm = 32.5194, GNorm = 3.5866, lr_0 = 6.8953e-04
Validation prc-auc = 0.400211
Epoch 225
Validation prc-auc = 0.405054
Epoch 226
Validation prc-auc = 0.405723
Epoch 227
Validation prc-auc = 0.407408
Epoch 228
Validation prc-auc = 0.405054
Epoch 229
Loss = 6.1866e-02, PNorm = 32.5670, GNorm = 1.3960, lr_0 = 6.8364e-04
Validation prc-auc = 0.404962
Epoch 230
Validation prc-auc = 0.404014
Epoch 231
Validation prc-auc = 0.392436
Epoch 232
Validation prc-auc = 0.396280
Epoch 233
Validation prc-auc = 0.397563
Epoch 234
Loss = 5.0833e-02, PNorm = 32.6146, GNorm = 1.4046, lr_0 = 6.7779e-04
Validation prc-auc = 0.393948
Epoch 235
Validation prc-auc = 0.392304
Epoch 236
Validation prc-auc = 0.404570
Epoch 237
Validation prc-auc = 0.398201
Epoch 238
Validation prc-auc = 0.407750
Epoch 239
Loss = 3.8855e-02, PNorm = 32.6471, GNorm = 1.1373, lr_0 = 6.7200e-04
Validation prc-auc = 0.395805
Epoch 240
Validation prc-auc = 0.393404
Epoch 241
Validation prc-auc = 0.396981
Epoch 242
Validation prc-auc = 0.395644
Epoch 243
Validation prc-auc = 0.395870
Epoch 244
Loss = 7.7002e-02, PNorm = 32.6889, GNorm = 2.8127, lr_0 = 6.6625e-04
Validation prc-auc = 0.404205
Epoch 245
Validation prc-auc = 0.406228
Epoch 246
Validation prc-auc = 0.405464
Epoch 247
Validation prc-auc = 0.405774
Epoch 248
Validation prc-auc = 0.401777
Epoch 249
Loss = 3.5316e-02, PNorm = 32.7293, GNorm = 0.9107, lr_0 = 6.6056e-04
Validation prc-auc = 0.394403
Epoch 250
Validation prc-auc = 0.393030
Epoch 251
Validation prc-auc = 0.383529
Epoch 252
Validation prc-auc = 0.382593
Epoch 253
Validation prc-auc = 0.384237
Epoch 254
Loss = 2.7453e-02, PNorm = 32.7713, GNorm = 0.8568, lr_0 = 6.5491e-04
Validation prc-auc = 0.384270
Epoch 255
Validation prc-auc = 0.383777
Epoch 256
Validation prc-auc = 0.381458
Epoch 257
Validation prc-auc = 0.377702
Epoch 258
Validation prc-auc = 0.377306
Epoch 259
Loss = 8.3824e-02, PNorm = 32.8069, GNorm = 1.3609, lr_0 = 6.4931e-04
Validation prc-auc = 0.377836
Epoch 260
Validation prc-auc = 0.377337
Epoch 261
Validation prc-auc = 0.378022
Epoch 262
Validation prc-auc = 0.378692
Epoch 263
Validation prc-auc = 0.381259
Epoch 264
Loss = 7.7178e-02, PNorm = 32.8526, GNorm = 6.4219, lr_0 = 6.4376e-04
Validation prc-auc = 0.383017
Epoch 265
Validation prc-auc = 0.376277
Epoch 266
Validation prc-auc = 0.327769
Epoch 267
Validation prc-auc = 0.322167
Epoch 268
Validation prc-auc = 0.325856
Epoch 269
Loss = 5.4361e-02, PNorm = 32.9060, GNorm = 1.5548, lr_0 = 6.3826e-04
Validation prc-auc = 0.340535
Epoch 270
Validation prc-auc = 0.346820
Epoch 271
Validation prc-auc = 0.350835
Epoch 272
Validation prc-auc = 0.350611
Epoch 273
Validation prc-auc = 0.350300
Epoch 274
Loss = 6.6833e-02, PNorm = 32.9554, GNorm = 3.0297, lr_0 = 6.3280e-04
Validation prc-auc = 0.339171
Epoch 275
Validation prc-auc = 0.335090
Epoch 276
Validation prc-auc = 0.339748
Epoch 277
Validation prc-auc = 0.335771
Epoch 278
Validation prc-auc = 0.336887
Epoch 279
Loss = 7.1658e-02, PNorm = 32.9924, GNorm = 1.0964, lr_0 = 6.2739e-04
Validation prc-auc = 0.380398
Epoch 280
Validation prc-auc = 0.387471
Epoch 281
Validation prc-auc = 0.374392
Epoch 282
Validation prc-auc = 0.318043
Epoch 283
Validation prc-auc = 0.321014
Epoch 284
Loss = 6.9436e-02, PNorm = 33.0258, GNorm = 1.3222, lr_0 = 6.2203e-04
Validation prc-auc = 0.325356
Epoch 285
Validation prc-auc = 0.386599
Epoch 286
Validation prc-auc = 0.382286
Epoch 287
Validation prc-auc = 0.380351
Epoch 288
Validation prc-auc = 0.379768
Epoch 289
Loss = 5.3875e-02, PNorm = 33.0623, GNorm = 0.7040, lr_0 = 6.1671e-04
Validation prc-auc = 0.390235
Epoch 290
Validation prc-auc = 0.397643
Epoch 291
Validation prc-auc = 0.341015
Epoch 292
Validation prc-auc = 0.337478
Epoch 293
Validation prc-auc = 0.337894
Epoch 294
Loss = 3.9574e-02, PNorm = 33.1007, GNorm = 3.0275, lr_0 = 6.1144e-04
Validation prc-auc = 0.342126
Epoch 295
Validation prc-auc = 0.396657
Epoch 296
Validation prc-auc = 0.393424
Epoch 297
Validation prc-auc = 0.392654
Epoch 298
Validation prc-auc = 0.391991
Epoch 299
Loss = 6.5075e-02, PNorm = 33.1370, GNorm = 4.1419, lr_0 = 6.0621e-04
Validation prc-auc = 0.392792
Model 0 best validation prc-auc = 0.458260 on epoch 16
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427165
Ensemble test prc-auc = 0.427165
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.091082
Epoch 1
Validation prc-auc = 0.091058
Epoch 2
Validation prc-auc = 0.095135
Epoch 3
Validation prc-auc = 0.105007
Epoch 4
Loss = 1.1234e+00, PNorm = 29.2075, GNorm = 8.9738, lr_0 = 6.5000e-04
Validation prc-auc = 0.123014
Epoch 5
Validation prc-auc = 0.152606
Epoch 6
Validation prc-auc = 0.199151
Epoch 7
Validation prc-auc = 0.244807
Epoch 8
Validation prc-auc = 0.282788
Epoch 9
Loss = 8.1759e-01, PNorm = 29.2398, GNorm = 4.8373, lr_0 = 9.9743e-04
Validation prc-auc = 0.331712
Epoch 10
Validation prc-auc = 0.361942
Epoch 11
Validation prc-auc = 0.383031
Epoch 12
Validation prc-auc = 0.394826
Epoch 13
Validation prc-auc = 0.393619
Epoch 14
Loss = 6.9199e-01, PNorm = 29.2810, GNorm = 5.9570, lr_0 = 9.8890e-04
Validation prc-auc = 0.397670
Epoch 15
Validation prc-auc = 0.403011
Epoch 16
Validation prc-auc = 0.403949
Epoch 17
Validation prc-auc = 0.458345
Epoch 18
Validation prc-auc = 0.456373
Epoch 19
Loss = 5.5961e-01, PNorm = 29.3294, GNorm = 5.8882, lr_0 = 9.8045e-04
Validation prc-auc = 0.453490
Epoch 20
Validation prc-auc = 0.450040
Epoch 21
Validation prc-auc = 0.444213
Epoch 22
Validation prc-auc = 0.440309
Epoch 23
Validation prc-auc = 0.420006
Epoch 24
Loss = 5.4803e-01, PNorm = 29.3735, GNorm = 3.7480, lr_0 = 9.7207e-04
Validation prc-auc = 0.418700
Epoch 25
Validation prc-auc = 0.419709
Epoch 26
Validation prc-auc = 0.417769
Epoch 27
Validation prc-auc = 0.415973
Epoch 28
Validation prc-auc = 0.416643
Epoch 29
Loss = 5.2664e-01, PNorm = 29.4179, GNorm = 7.9857, lr_0 = 9.6376e-04
Validation prc-auc = 0.407836
Epoch 30
Validation prc-auc = 0.398254
Epoch 31
Validation prc-auc = 0.426106
Epoch 32
Validation prc-auc = 0.426592
Epoch 33
Validation prc-auc = 0.406560
Epoch 34
Loss = 4.2945e-01, PNorm = 29.4858, GNorm = 3.9266, lr_0 = 9.5552e-04
Validation prc-auc = 0.405157
Epoch 35
Validation prc-auc = 0.404534
Epoch 36
Validation prc-auc = 0.406065
Epoch 37
Validation prc-auc = 0.428672
Epoch 38
Validation prc-auc = 0.408463
Epoch 39
Loss = 4.0502e-01, PNorm = 29.5577, GNorm = 3.2748, lr_0 = 9.4735e-04
Validation prc-auc = 0.410484
Epoch 40
Validation prc-auc = 0.401197
Epoch 41
Validation prc-auc = 0.390955
Epoch 42
Validation prc-auc = 0.381205
Epoch 43
Validation prc-auc = 0.372740
Epoch 44
Loss = 4.6597e-01, PNorm = 29.6214, GNorm = 5.1899, lr_0 = 9.3925e-04
Validation prc-auc = 0.366898
Epoch 45
Validation prc-auc = 0.359397
Epoch 46
Validation prc-auc = 0.364115
Epoch 47
Validation prc-auc = 0.361418
Epoch 48
Validation prc-auc = 0.363958
Epoch 49
Loss = 3.6883e-01, PNorm = 29.7087, GNorm = 6.7496, lr_0 = 9.3122e-04
Validation prc-auc = 0.369040
Epoch 50
Validation prc-auc = 0.368891
Epoch 51
Validation prc-auc = 0.363329
Epoch 52
Validation prc-auc = 0.357220
Epoch 53
Validation prc-auc = 0.357167
Epoch 54
Loss = 3.5947e-01, PNorm = 29.8056, GNorm = 5.5696, lr_0 = 9.2326e-04
Validation prc-auc = 0.356167
Epoch 55
Validation prc-auc = 0.356495
Epoch 56
Validation prc-auc = 0.353105
Epoch 57
Validation prc-auc = 0.340208
Epoch 58
Validation prc-auc = 0.340515
Epoch 59
Loss = 3.3030e-01, PNorm = 29.9316, GNorm = 4.1304, lr_0 = 9.1537e-04
Validation prc-auc = 0.339816
Epoch 60
Validation prc-auc = 0.336527
Epoch 61
Validation prc-auc = 0.331733
Epoch 62
Validation prc-auc = 0.337294
Epoch 63
Validation prc-auc = 0.338922
Epoch 64
Loss = 2.2214e-01, PNorm = 30.0325, GNorm = 5.5132, lr_0 = 9.0754e-04
Validation prc-auc = 0.343576
Epoch 65
Validation prc-auc = 0.344999
Epoch 66
Validation prc-auc = 0.352146
Epoch 67
Validation prc-auc = 0.358245
Epoch 68
Validation prc-auc = 0.362719
Epoch 69
Loss = 2.0140e-01, PNorm = 30.1332, GNorm = 3.4070, lr_0 = 8.9978e-04
Validation prc-auc = 0.369484
Epoch 70
Validation prc-auc = 0.379976
Epoch 71
Validation prc-auc = 0.375677
Epoch 72
Validation prc-auc = 0.377371
Epoch 73
Validation prc-auc = 0.372073
Epoch 74
Loss = 2.0484e-01, PNorm = 30.2484, GNorm = 3.4918, lr_0 = 8.9209e-04
Validation prc-auc = 0.373171
Epoch 75
Validation prc-auc = 0.352138
Epoch 76
Validation prc-auc = 0.356652
Epoch 77
Validation prc-auc = 0.352353
Epoch 78
Validation prc-auc = 0.344853
Epoch 79
Loss = 2.5160e-01, PNorm = 30.3529, GNorm = 5.4481, lr_0 = 8.8447e-04
Validation prc-auc = 0.344936
Epoch 80
Validation prc-auc = 0.345890
Epoch 81
Validation prc-auc = 0.349565
Epoch 82
Validation prc-auc = 0.352314
Epoch 83
Validation prc-auc = 0.356654
Epoch 84
Loss = 2.1882e-01, PNorm = 30.4411, GNorm = 2.8723, lr_0 = 8.7691e-04
Validation prc-auc = 0.364081
Epoch 85
Validation prc-auc = 0.363388
Epoch 86
Validation prc-auc = 0.364581
Epoch 87
Validation prc-auc = 0.368652
Epoch 88
Validation prc-auc = 0.366530
Epoch 89
Loss = 1.8533e-01, PNorm = 30.5412, GNorm = 3.0397, lr_0 = 8.6941e-04
Validation prc-auc = 0.381292
Epoch 90
Validation prc-auc = 0.388770
Epoch 91
Validation prc-auc = 0.395221
Epoch 92
Validation prc-auc = 0.393579
Epoch 93
Validation prc-auc = 0.390491
Epoch 94
Loss = 2.7752e-01, PNorm = 30.6306, GNorm = 4.6882, lr_0 = 8.6198e-04
Validation prc-auc = 0.377144
Epoch 95
Validation prc-auc = 0.326330
Epoch 96
Validation prc-auc = 0.306281
Epoch 97
Validation prc-auc = 0.315394
Epoch 98
Validation prc-auc = 0.312303
Epoch 99
Loss = 2.1381e-01, PNorm = 30.7252, GNorm = 5.1183, lr_0 = 8.5461e-04
Validation prc-auc = 0.317895
Epoch 100
Validation prc-auc = 0.321974
Epoch 101
Validation prc-auc = 0.318656
Epoch 102
Validation prc-auc = 0.357392
Epoch 103
Validation prc-auc = 0.359427
Epoch 104
Loss = 1.3826e-01, PNorm = 30.8331, GNorm = 1.3861, lr_0 = 8.4730e-04
Validation prc-auc = 0.360910
Epoch 105
Validation prc-auc = 0.369847
Epoch 106
Validation prc-auc = 0.379280
Epoch 107
Validation prc-auc = 0.336353
Epoch 108
Validation prc-auc = 0.342588
Epoch 109
Loss = 1.0878e-01, PNorm = 30.9365, GNorm = 1.9871, lr_0 = 8.4006e-04
Validation prc-auc = 0.344601
Epoch 110
Validation prc-auc = 0.351002
Epoch 111
Validation prc-auc = 0.342227
Epoch 112
Validation prc-auc = 0.349247
Epoch 113
Validation prc-auc = 0.352142
Epoch 114
Loss = 3.4379e-01, PNorm = 31.0246, GNorm = 5.2594, lr_0 = 8.3288e-04
Validation prc-auc = 0.345180
Epoch 115
Validation prc-auc = 0.329775
Epoch 116
Validation prc-auc = 0.326435
Epoch 117
Validation prc-auc = 0.328700
Epoch 118
Validation prc-auc = 0.331945
Epoch 119
Loss = 2.1046e-01, PNorm = 31.0933, GNorm = 3.9126, lr_0 = 8.2576e-04
Validation prc-auc = 0.332358
Epoch 120
Validation prc-auc = 0.323260
Epoch 121
Validation prc-auc = 0.312859
Epoch 122
Validation prc-auc = 0.311705
Epoch 123
Validation prc-auc = 0.306786
Epoch 124
Loss = 1.6072e-01, PNorm = 31.1889, GNorm = 2.6436, lr_0 = 8.1870e-04
Validation prc-auc = 0.303565
Epoch 125
Validation prc-auc = 0.295563
Epoch 126
Validation prc-auc = 0.299275
Epoch 127
Validation prc-auc = 0.301356
Epoch 128
Validation prc-auc = 0.309068
Epoch 129
Loss = 1.0495e-01, PNorm = 31.2608, GNorm = 2.0400, lr_0 = 8.1170e-04
Validation prc-auc = 0.306494
Epoch 130
Validation prc-auc = 0.318723
Epoch 131
Validation prc-auc = 0.321842
Epoch 132
Validation prc-auc = 0.326742
Epoch 133
Validation prc-auc = 0.322620
Epoch 134
Loss = 8.6517e-02, PNorm = 31.3332, GNorm = 1.6785, lr_0 = 8.0476e-04
Validation prc-auc = 0.331541
Epoch 135
Validation prc-auc = 0.324817
Epoch 136
Validation prc-auc = 0.320988
Epoch 137
Validation prc-auc = 0.333763
Epoch 138
Validation prc-auc = 0.335904
Epoch 139
Loss = 1.2774e-01, PNorm = 31.3976, GNorm = 4.0223, lr_0 = 7.9788e-04
Validation prc-auc = 0.337727
Epoch 140
Validation prc-auc = 0.336349
Epoch 141
Validation prc-auc = 0.337883
Epoch 142
Validation prc-auc = 0.339119
Epoch 143
Validation prc-auc = 0.331208
Epoch 144
Loss = 1.2374e-01, PNorm = 31.4655, GNorm = 3.3450, lr_0 = 7.9106e-04
Validation prc-auc = 0.330447
Epoch 145
Validation prc-auc = 0.335507
Epoch 146
Validation prc-auc = 0.339056
Epoch 147
Validation prc-auc = 0.337047
Epoch 148
Validation prc-auc = 0.337616
Epoch 149
Loss = 1.1684e-01, PNorm = 31.5349, GNorm = 2.7776, lr_0 = 7.8430e-04
Validation prc-auc = 0.338226
Epoch 150
Validation prc-auc = 0.339476
Epoch 151
Validation prc-auc = 0.337351
Epoch 152
Validation prc-auc = 0.326623
Epoch 153
Validation prc-auc = 0.326745
Epoch 154
Loss = 7.9947e-02, PNorm = 31.5986, GNorm = 1.6158, lr_0 = 7.7759e-04
Validation prc-auc = 0.329709
Epoch 155
Validation prc-auc = 0.332506
Epoch 156
Validation prc-auc = 0.333576
Epoch 157
Validation prc-auc = 0.319355
Epoch 158
Validation prc-auc = 0.321343
Epoch 159
Loss = 9.3035e-02, PNorm = 31.6707, GNorm = 3.5060, lr_0 = 7.7095e-04
Validation prc-auc = 0.326999
Epoch 160
Validation prc-auc = 0.319208
Epoch 161
Validation prc-auc = 0.303744
Epoch 162
Validation prc-auc = 0.299594
Epoch 163
Validation prc-auc = 0.299370
Epoch 164
Loss = 8.7229e-02, PNorm = 31.7407, GNorm = 1.4047, lr_0 = 7.6436e-04
Validation prc-auc = 0.305503
Epoch 165
Validation prc-auc = 0.311778
Epoch 166
Validation prc-auc = 0.318512
Epoch 167
Validation prc-auc = 0.313812
Epoch 168
Validation prc-auc = 0.315224
Epoch 169
Loss = 1.2473e-01, PNorm = 31.8011, GNorm = 3.3926, lr_0 = 7.5782e-04
Validation prc-auc = 0.320618
Epoch 170
Validation prc-auc = 0.324243
Epoch 171
Validation prc-auc = 0.319810
Epoch 172
Validation prc-auc = 0.318617
Epoch 173
Validation prc-auc = 0.323046
Epoch 174
Loss = 1.1666e-01, PNorm = 31.8739, GNorm = 3.6766, lr_0 = 7.5134e-04
Validation prc-auc = 0.324091
Epoch 175
Validation prc-auc = 0.328082
Epoch 176
Validation prc-auc = 0.325751
Epoch 177
Validation prc-auc = 0.334345
Epoch 178
Validation prc-auc = 0.333950
Epoch 179
Loss = 1.0568e-01, PNorm = 31.9423, GNorm = 2.3674, lr_0 = 7.4492e-04
Validation prc-auc = 0.324625
Epoch 180
Validation prc-auc = 0.314803
Epoch 181
Validation prc-auc = 0.323352
Epoch 182
Validation prc-auc = 0.327787
Epoch 183
Validation prc-auc = 0.328643
Epoch 184
Loss = 4.3578e-02, PNorm = 32.0129, GNorm = 2.5067, lr_0 = 7.3855e-04
Validation prc-auc = 0.332302
Epoch 185
Validation prc-auc = 0.328126
Epoch 186
Validation prc-auc = 0.323587
Epoch 187
Validation prc-auc = 0.327105
Epoch 188
Validation prc-auc = 0.327008
Epoch 189
Loss = 9.9072e-02, PNorm = 32.0703, GNorm = 0.7737, lr_0 = 7.3224e-04
Validation prc-auc = 0.330009
Epoch 190
Validation prc-auc = 0.326254
Epoch 191
Validation prc-auc = 0.331692
Epoch 192
Validation prc-auc = 0.329935
Epoch 193
Validation prc-auc = 0.334841
Epoch 194
Loss = 4.6378e-02, PNorm = 32.1277, GNorm = 0.5276, lr_0 = 7.2598e-04
Validation prc-auc = 0.338173
Epoch 195
Validation prc-auc = 0.332807
Epoch 196
Validation prc-auc = 0.331585
Epoch 197
Validation prc-auc = 0.338981
Epoch 198
Validation prc-auc = 0.341064
Epoch 199
Loss = 1.0932e-01, PNorm = 32.1943, GNorm = 4.9266, lr_0 = 7.1977e-04
Validation prc-auc = 0.328943
Epoch 200
Validation prc-auc = 0.336037
Epoch 201
Validation prc-auc = 0.336110
Epoch 202
Validation prc-auc = 0.328648
Epoch 203
Validation prc-auc = 0.324911
Epoch 204
Loss = 1.1784e-01, PNorm = 32.2548, GNorm = 2.4990, lr_0 = 7.1362e-04
Validation prc-auc = 0.323833
Epoch 205
Validation prc-auc = 0.314197
Epoch 206
Validation prc-auc = 0.311695
Epoch 207
Validation prc-auc = 0.313491
Epoch 208
Validation prc-auc = 0.318115
Epoch 209
Loss = 5.0579e-02, PNorm = 32.3237, GNorm = 0.5710, lr_0 = 7.0752e-04
Validation prc-auc = 0.312268
Epoch 210
Validation prc-auc = 0.317214
Epoch 211
Validation prc-auc = 0.317380
Epoch 212
Validation prc-auc = 0.327338
Epoch 213
Validation prc-auc = 0.332628
Epoch 214
Loss = 4.8215e-02, PNorm = 32.3944, GNorm = 2.3914, lr_0 = 7.0147e-04
Validation prc-auc = 0.337122
Epoch 215
Validation prc-auc = 0.340892
Epoch 216
Validation prc-auc = 0.357728
Epoch 217
Validation prc-auc = 0.356923
Epoch 218
Validation prc-auc = 0.368445
Epoch 219
Loss = 6.2965e-02, PNorm = 32.4607, GNorm = 2.2039, lr_0 = 6.9548e-04
Validation prc-auc = 0.363668
Epoch 220
Validation prc-auc = 0.354238
Epoch 221
Validation prc-auc = 0.350203
Epoch 222
Validation prc-auc = 0.350570
Epoch 223
Validation prc-auc = 0.353183
Epoch 224
Loss = 7.1157e-02, PNorm = 32.5201, GNorm = 4.1439, lr_0 = 6.8953e-04
Validation prc-auc = 0.353211
Epoch 225
Validation prc-auc = 0.358229
Epoch 226
Validation prc-auc = 0.354229
Epoch 227
Validation prc-auc = 0.348488
Epoch 228
Validation prc-auc = 0.354005
Epoch 229
Loss = 7.0019e-02, PNorm = 32.5687, GNorm = 1.7545, lr_0 = 6.8364e-04
Validation prc-auc = 0.356789
Epoch 230
Validation prc-auc = 0.349367
Epoch 231
Validation prc-auc = 0.337127
Epoch 232
Validation prc-auc = 0.338820
Epoch 233
Validation prc-auc = 0.335336
Epoch 234
Loss = 4.6309e-02, PNorm = 32.6084, GNorm = 1.6307, lr_0 = 6.7779e-04
Validation prc-auc = 0.342131
Epoch 235
Validation prc-auc = 0.350633
Epoch 236
Validation prc-auc = 0.356066
Epoch 237
Validation prc-auc = 0.349940
Epoch 238
Validation prc-auc = 0.347265
Epoch 239
Loss = 5.8710e-02, PNorm = 32.6655, GNorm = 2.3840, lr_0 = 6.7200e-04
Validation prc-auc = 0.344073
Epoch 240
Validation prc-auc = 0.353568
Epoch 241
Validation prc-auc = 0.359588
Epoch 242
Validation prc-auc = 0.356792
Epoch 243
Validation prc-auc = 0.356671
Epoch 244
Loss = 4.7939e-02, PNorm = 32.7087, GNorm = 0.6635, lr_0 = 6.6625e-04
Validation prc-auc = 0.345003
Epoch 245
Validation prc-auc = 0.345636
Epoch 246
Validation prc-auc = 0.354730
Epoch 247
Validation prc-auc = 0.345122
Epoch 248
Validation prc-auc = 0.342265
Epoch 249
Loss = 5.0239e-02, PNorm = 32.7554, GNorm = 1.3153, lr_0 = 6.6056e-04
Validation prc-auc = 0.340934
Epoch 250
Validation prc-auc = 0.343981
Epoch 251
Validation prc-auc = 0.350079
Epoch 252
Validation prc-auc = 0.354561
Epoch 253
Validation prc-auc = 0.358742
Epoch 254
Loss = 2.7043e-02, PNorm = 32.8030, GNorm = 0.3369, lr_0 = 6.5491e-04
Validation prc-auc = 0.357705
Epoch 255
Validation prc-auc = 0.356113
Epoch 256
Validation prc-auc = 0.356572
Epoch 257
Validation prc-auc = 0.356671
Epoch 258
Validation prc-auc = 0.354947
Epoch 259
Loss = 9.0495e-02, PNorm = 32.8450, GNorm = 4.5225, lr_0 = 6.4931e-04
Validation prc-auc = 0.365593
Epoch 260
Validation prc-auc = 0.364380
Epoch 261
Validation prc-auc = 0.354304
Epoch 262
Validation prc-auc = 0.347041
Epoch 263
Validation prc-auc = 0.393876
Epoch 264
Loss = 7.1139e-02, PNorm = 32.8817, GNorm = 2.4623, lr_0 = 6.4376e-04
Validation prc-auc = 0.393839
Epoch 265
Validation prc-auc = 0.388037
Epoch 266
Validation prc-auc = 0.384104
Epoch 267
Validation prc-auc = 0.387231
Epoch 268
Validation prc-auc = 0.382256
Epoch 269
Loss = 3.9873e-02, PNorm = 32.9301, GNorm = 2.0291, lr_0 = 6.3826e-04
Validation prc-auc = 0.376005
Epoch 270
Validation prc-auc = 0.325254
Epoch 271
Validation prc-auc = 0.325337
Epoch 272
Validation prc-auc = 0.319877
Epoch 273
Validation prc-auc = 0.321859
Epoch 274
Loss = 3.5678e-02, PNorm = 32.9663, GNorm = 1.3450, lr_0 = 6.3280e-04
Validation prc-auc = 0.317612
Epoch 275
Validation prc-auc = 0.322311
Epoch 276
Validation prc-auc = 0.316321
Epoch 277
Validation prc-auc = 0.365465
Epoch 278
Validation prc-auc = 0.372890
Epoch 279
Loss = 6.8964e-02, PNorm = 32.9993, GNorm = 2.5658, lr_0 = 6.2739e-04
Validation prc-auc = 0.377235
Epoch 280
Validation prc-auc = 0.373810
Epoch 281
Validation prc-auc = 0.366815
Epoch 282
Validation prc-auc = 0.366513
Epoch 283
Validation prc-auc = 0.368075
Epoch 284
Loss = 5.7910e-02, PNorm = 33.0455, GNorm = 1.6923, lr_0 = 6.2203e-04
Validation prc-auc = 0.375710
Epoch 285
Validation prc-auc = 0.377089
Epoch 286
Validation prc-auc = 0.378876
Epoch 287
Validation prc-auc = 0.326184
Epoch 288
Validation prc-auc = 0.322953
Epoch 289
Loss = 4.4433e-02, PNorm = 33.0960, GNorm = 1.8086, lr_0 = 6.1671e-04
Validation prc-auc = 0.322115
Epoch 290
Validation prc-auc = 0.371527
Epoch 291
Validation prc-auc = 0.374697
Epoch 292
Validation prc-auc = 0.373872
Epoch 293
Validation prc-auc = 0.369461
Epoch 294
Loss = 5.5344e-02, PNorm = 33.1455, GNorm = 1.2207, lr_0 = 6.1144e-04
Validation prc-auc = 0.370770
Epoch 295
Validation prc-auc = 0.373059
Epoch 296
Validation prc-auc = 0.375762
Epoch 297
Validation prc-auc = 0.379494
Epoch 298
Validation prc-auc = 0.370096
Epoch 299
Loss = 1.9157e-02, PNorm = 33.1905, GNorm = 1.0758, lr_0 = 6.0621e-04
Validation prc-auc = 0.373440
Model 0 best validation prc-auc = 0.458345 on epoch 17
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.410376
Ensemble test prc-auc = 0.410376
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=300, bias=False)
        (W_h): Linear(in_features=300, out_features=300, bias=False)
        (W_o): Linear(in_features=433, out_features=300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 265,801
Moving model to cuda
Epoch 0
Validation prc-auc = 0.090167
Epoch 1
Validation prc-auc = 0.090103
Epoch 2
Validation prc-auc = 0.093112
Epoch 3
Validation prc-auc = 0.097797
Epoch 4
Loss = 1.1839e+00, PNorm = 29.2065, GNorm = 11.0260, lr_0 = 6.5000e-04
Validation prc-auc = 0.107161
Epoch 5
Validation prc-auc = 0.129850
Epoch 6
Validation prc-auc = 0.160928
Epoch 7
Validation prc-auc = 0.204772
Epoch 8
Validation prc-auc = 0.254447
Epoch 9
Loss = 7.3876e-01, PNorm = 29.2345, GNorm = 14.0720, lr_0 = 9.9743e-04
Validation prc-auc = 0.307076
Epoch 10
Validation prc-auc = 0.345639
Epoch 11
Validation prc-auc = 0.362359
Epoch 12
Validation prc-auc = 0.377367
Epoch 13
Validation prc-auc = 0.385508
Epoch 14
Loss = 5.8874e-01, PNorm = 29.2773, GNorm = 4.5799, lr_0 = 9.8890e-04
Validation prc-auc = 0.389664
Epoch 15
Validation prc-auc = 0.446344
Epoch 16
Validation prc-auc = 0.442878
Epoch 17
Validation prc-auc = 0.439339
Epoch 18
Validation prc-auc = 0.434378
Epoch 19
Loss = 5.5872e-01, PNorm = 29.3293, GNorm = 4.3751, lr_0 = 9.8045e-04
Validation prc-auc = 0.422731
Epoch 20
Validation prc-auc = 0.417279
Epoch 21
Validation prc-auc = 0.411901
Epoch 22
Validation prc-auc = 0.409488
Epoch 23
Validation prc-auc = 0.403904
Epoch 24
Loss = 5.9198e-01, PNorm = 29.3741, GNorm = 7.6389, lr_0 = 9.7207e-04
Validation prc-auc = 0.399772
Epoch 25
Validation prc-auc = 0.394720
Epoch 26
Validation prc-auc = 0.389280
Epoch 27
Validation prc-auc = 0.401249
Epoch 28
Validation prc-auc = 0.412242
Epoch 29
Loss = 6.3610e-01, PNorm = 29.4259, GNorm = 8.4087, lr_0 = 9.6376e-04
Validation prc-auc = 0.415631
Epoch 30
Validation prc-auc = 0.420666
Epoch 31
Validation prc-auc = 0.421164
Epoch 32
Validation prc-auc = 0.413177
Epoch 33
Validation prc-auc = 0.418048
Epoch 34
Loss = 4.2165e-01, PNorm = 29.4837, GNorm = 8.3254, lr_0 = 9.5552e-04
Validation prc-auc = 0.419542
Epoch 35
Validation prc-auc = 0.412800
Epoch 36
Validation prc-auc = 0.414191
Epoch 37
Validation prc-auc = 0.418039
Epoch 38
Validation prc-auc = 0.427489
Epoch 39
Loss = 4.6848e-01, PNorm = 29.5437, GNorm = 3.3381, lr_0 = 9.4735e-04
Validation prc-auc = 0.419685
Epoch 40
Validation prc-auc = 0.418690
Epoch 41
Validation prc-auc = 0.410078
Epoch 42
Validation prc-auc = 0.425043
Epoch 43
Validation prc-auc = 0.417585
Epoch 44
Loss = 4.5223e-01, PNorm = 29.6225, GNorm = 5.7035, lr_0 = 9.3925e-04
Validation prc-auc = 0.409241
Epoch 45
Validation prc-auc = 0.399572
Epoch 46
Validation prc-auc = 0.385102
Epoch 47
Validation prc-auc = 0.382108
Epoch 48
Validation prc-auc = 0.375181
Epoch 49
Loss = 4.4007e-01, PNorm = 29.7137, GNorm = 7.8308, lr_0 = 9.3122e-04
Validation prc-auc = 0.367480
Epoch 50
Validation prc-auc = 0.377665
Epoch 51
Validation prc-auc = 0.392226
Epoch 52
Validation prc-auc = 0.395914
Epoch 53
Validation prc-auc = 0.399948
Epoch 54
Loss = 3.9811e-01, PNorm = 29.8105, GNorm = 5.7293, lr_0 = 9.2326e-04
Validation prc-auc = 0.401379
Epoch 55
Validation prc-auc = 0.401326
Epoch 56
Validation prc-auc = 0.402585
Epoch 57
Validation prc-auc = 0.401521
Epoch 58
Validation prc-auc = 0.349361
Epoch 59
Loss = 2.8824e-01, PNorm = 29.9054, GNorm = 6.7223, lr_0 = 9.1537e-04
Validation prc-auc = 0.351914
Epoch 60
Validation prc-auc = 0.340846
Epoch 61
Validation prc-auc = 0.325755
Epoch 62
Validation prc-auc = 0.329487
Epoch 63
Validation prc-auc = 0.340520
Epoch 64
Loss = 2.9294e-01, PNorm = 30.0205, GNorm = 5.0353, lr_0 = 9.0754e-04
Validation prc-auc = 0.337522
Epoch 65
Validation prc-auc = 0.382041
Epoch 66
Validation prc-auc = 0.381529
Epoch 67
Validation prc-auc = 0.386506
Epoch 68
Validation prc-auc = 0.388777
Epoch 69
Loss = 3.2529e-01, PNorm = 30.1309, GNorm = 3.0778, lr_0 = 8.9978e-04
Validation prc-auc = 0.383482
Epoch 70
Validation prc-auc = 0.386529
Epoch 71
Validation prc-auc = 0.384419
Epoch 72
Validation prc-auc = 0.385558
Epoch 73
Validation prc-auc = 0.393637
Epoch 74
Loss = 2.1966e-01, PNorm = 30.2514, GNorm = 3.7310, lr_0 = 8.9209e-04
Validation prc-auc = 0.400742
Epoch 75
Validation prc-auc = 0.407554
Epoch 76
Validation prc-auc = 0.408102
Epoch 77
Validation prc-auc = 0.392704
Epoch 78
Validation prc-auc = 0.388052
Epoch 79
Loss = 3.3149e-01, PNorm = 30.3680, GNorm = 8.5936, lr_0 = 8.8447e-04
Validation prc-auc = 0.386174
Epoch 80
Validation prc-auc = 0.387943
Epoch 81
Validation prc-auc = 0.390961
Epoch 82
Validation prc-auc = 0.385110
Epoch 83
Validation prc-auc = 0.387350
Epoch 84
Loss = 2.1926e-01, PNorm = 30.4792, GNorm = 2.7433, lr_0 = 8.7691e-04
Validation prc-auc = 0.389746
Epoch 85
Validation prc-auc = 0.385710
Epoch 86
Validation prc-auc = 0.380908
Epoch 87
Validation prc-auc = 0.359809
Epoch 88
Validation prc-auc = 0.351809
Epoch 89
Loss = 2.1606e-01, PNorm = 30.5866, GNorm = 3.6673, lr_0 = 8.6941e-04
Validation prc-auc = 0.354793
Epoch 90
Validation prc-auc = 0.352993
Epoch 91
Validation prc-auc = 0.352173
Epoch 92
Validation prc-auc = 0.352515
Epoch 93
Validation prc-auc = 0.355016
Epoch 94
Loss = 1.8980e-01, PNorm = 30.7111, GNorm = 7.0471, lr_0 = 8.6198e-04
Validation prc-auc = 0.360483
Epoch 95
Validation prc-auc = 0.361986
Epoch 96
Validation prc-auc = 0.364071
Epoch 97
Validation prc-auc = 0.381253
Epoch 98
Validation prc-auc = 0.395857
Epoch 99
Loss = 3.0334e-01, PNorm = 30.8277, GNorm = 4.1056, lr_0 = 8.5461e-04
Validation prc-auc = 0.356264
Epoch 100
Validation prc-auc = 0.358931
Epoch 101
Validation prc-auc = 0.357702
Epoch 102
Validation prc-auc = 0.367026
Epoch 103
Validation prc-auc = 0.369136
Epoch 104
Loss = 1.5809e-01, PNorm = 30.9367, GNorm = 2.6986, lr_0 = 8.4730e-04
Validation prc-auc = 0.375433
Epoch 105
Validation prc-auc = 0.368310
Epoch 106
Validation prc-auc = 0.358270
Epoch 107
Validation prc-auc = 0.354545
Epoch 108
Validation prc-auc = 0.352535
Epoch 109
Loss = 1.6628e-01, PNorm = 31.0319, GNorm = 4.2796, lr_0 = 8.4006e-04
Validation prc-auc = 0.360805
Epoch 110
Validation prc-auc = 0.365385
Epoch 111
Validation prc-auc = 0.365520
Epoch 112
Validation prc-auc = 0.365588
Epoch 113
Validation prc-auc = 0.366724
Epoch 114
Loss = 1.4624e-01, PNorm = 31.1320, GNorm = 2.0395, lr_0 = 8.3288e-04
Validation prc-auc = 0.357688
Epoch 115
Validation prc-auc = 0.360118
Epoch 116
Validation prc-auc = 0.375433
Epoch 117
Validation prc-auc = 0.395909
Epoch 118
Validation prc-auc = 0.390677
Epoch 119
Loss = 7.3426e-02, PNorm = 31.2424, GNorm = 2.1157, lr_0 = 8.2576e-04
Validation prc-auc = 0.387513
Epoch 120
Validation prc-auc = 0.390560
Epoch 121
Validation prc-auc = 0.386387
Epoch 122
Validation prc-auc = 0.393598
Epoch 123
Validation prc-auc = 0.403975
Epoch 124
Loss = 1.0108e-01, PNorm = 31.3278, GNorm = 2.1343, lr_0 = 8.1870e-04
Validation prc-auc = 0.385668
Epoch 125
Validation prc-auc = 0.377811
Epoch 126
Validation prc-auc = 0.368230
Epoch 127
Validation prc-auc = 0.381085
Epoch 128
Validation prc-auc = 0.387636
Epoch 129
Loss = 5.5454e-02, PNorm = 31.4065, GNorm = 1.3484, lr_0 = 8.1170e-04
Validation prc-auc = 0.386427
Epoch 130
Validation prc-auc = 0.379697
Epoch 131
Validation prc-auc = 0.390517
Epoch 132
Validation prc-auc = 0.390405
Epoch 133
Validation prc-auc = 0.383572
Epoch 134
Loss = 9.8919e-02, PNorm = 31.4896, GNorm = 2.1445, lr_0 = 8.0476e-04
Validation prc-auc = 0.377389
Epoch 135
Validation prc-auc = 0.378903
Epoch 136
Validation prc-auc = 0.380787
Epoch 137
Validation prc-auc = 0.380691
Epoch 138
Validation prc-auc = 0.390164
Epoch 139
Loss = 1.4583e-01, PNorm = 31.5855, GNorm = 3.8764, lr_0 = 7.9788e-04
Validation prc-auc = 0.392135
Epoch 140
Validation prc-auc = 0.409303
Epoch 141
Validation prc-auc = 0.391973
Epoch 142
Validation prc-auc = 0.405842
Epoch 143
Validation prc-auc = 0.389186
Epoch 144
Loss = 9.0439e-02, PNorm = 31.6629, GNorm = 1.6729, lr_0 = 7.9106e-04
Validation prc-auc = 0.383163
Epoch 145
Validation prc-auc = 0.378978
Epoch 146
Validation prc-auc = 0.369756
Epoch 147
Validation prc-auc = 0.365358
Epoch 148
Validation prc-auc = 0.365695
Epoch 149
Loss = 8.1174e-02, PNorm = 31.7374, GNorm = 1.6070, lr_0 = 7.8430e-04
Validation prc-auc = 0.369414
Epoch 150
Validation prc-auc = 0.381647
Epoch 151
Validation prc-auc = 0.381540
Epoch 152
Validation prc-auc = 0.384743
Epoch 153
Validation prc-auc = 0.392388
Epoch 154
Loss = 9.7294e-02, PNorm = 31.8162, GNorm = 1.8795, lr_0 = 7.7759e-04
Validation prc-auc = 0.372359
Epoch 155
Validation prc-auc = 0.357851
Epoch 156
Validation prc-auc = 0.350507
Epoch 157
Validation prc-auc = 0.349923
Epoch 158
Validation prc-auc = 0.355520
Epoch 159
Loss = 8.6062e-02, PNorm = 31.8908, GNorm = 2.3426, lr_0 = 7.7095e-04
Validation prc-auc = 0.352133
Epoch 160
Validation prc-auc = 0.360856
Epoch 161
Validation prc-auc = 0.363012
Epoch 162
Validation prc-auc = 0.361814
Epoch 163
Validation prc-auc = 0.365109
Epoch 164
Loss = 5.3352e-02, PNorm = 31.9795, GNorm = 2.9982, lr_0 = 7.6436e-04
Validation prc-auc = 0.411475
Epoch 165
Validation prc-auc = 0.400771
Epoch 166
Validation prc-auc = 0.402592
Epoch 167
Validation prc-auc = 0.402226
Epoch 168
Validation prc-auc = 0.402864
Epoch 169
Loss = 6.4761e-02, PNorm = 32.0524, GNorm = 1.4441, lr_0 = 7.5782e-04
Validation prc-auc = 0.406065
Epoch 170
Validation prc-auc = 0.418954
Epoch 171
Validation prc-auc = 0.367714
Epoch 172
Validation prc-auc = 0.381725
Epoch 173
Validation prc-auc = 0.376238
Epoch 174
Loss = 1.5874e-01, PNorm = 32.1303, GNorm = 3.4980, lr_0 = 7.5134e-04
Validation prc-auc = 0.381110
Epoch 175
Validation prc-auc = 0.380114
Epoch 176
Validation prc-auc = 0.376190
Epoch 177
Validation prc-auc = 0.352786
Epoch 178
Validation prc-auc = 0.348229
Epoch 179
Loss = 1.4381e-01, PNorm = 32.1942, GNorm = 5.3467, lr_0 = 7.4492e-04
Validation prc-auc = 0.408547
Epoch 180
Validation prc-auc = 0.347740
Epoch 181
Validation prc-auc = 0.350318
Epoch 182
Validation prc-auc = 0.357386
Epoch 183
Validation prc-auc = 0.355456
Epoch 184
Loss = 1.2502e-01, PNorm = 32.2661, GNorm = 5.9190, lr_0 = 7.3855e-04
Validation prc-auc = 0.358967
Epoch 185
Validation prc-auc = 0.357569
Epoch 186
Validation prc-auc = 0.364178
Epoch 187
Validation prc-auc = 0.371970
Epoch 188
Validation prc-auc = 0.356590
Epoch 189
Loss = 8.2273e-02, PNorm = 32.3388, GNorm = 4.6369, lr_0 = 7.3224e-04
Validation prc-auc = 0.353763
Epoch 190
Validation prc-auc = 0.354753
Epoch 191
Validation prc-auc = 0.342842
Epoch 192
Validation prc-auc = 0.340711
Epoch 193
Validation prc-auc = 0.342315
Epoch 194
Loss = 5.3314e-02, PNorm = 32.4019, GNorm = 1.1448, lr_0 = 7.2598e-04
Validation prc-auc = 0.353668
Epoch 195
Validation prc-auc = 0.357232
Epoch 196
Validation prc-auc = 0.366527
Epoch 197
Validation prc-auc = 0.358438
Epoch 198
Validation prc-auc = 0.368420
Epoch 199
Loss = 6.9663e-02, PNorm = 32.4690, GNorm = 2.1613, lr_0 = 7.1977e-04
Validation prc-auc = 0.377111
Epoch 200
Validation prc-auc = 0.364790
Epoch 201
Validation prc-auc = 0.361703
Epoch 202
Validation prc-auc = 0.371805
Epoch 203
Validation prc-auc = 0.379558
Epoch 204
Loss = 1.1851e-01, PNorm = 32.5319, GNorm = 2.4687, lr_0 = 7.1362e-04
Validation prc-auc = 0.377959
Epoch 205
Validation prc-auc = 0.391292
Epoch 206
Validation prc-auc = 0.377263
Epoch 207
Validation prc-auc = 0.381957
Epoch 208
Validation prc-auc = 0.371786
Epoch 209
Loss = 3.4072e-02, PNorm = 32.5852, GNorm = 0.6555, lr_0 = 7.0752e-04
Validation prc-auc = 0.367667
Epoch 210
Validation prc-auc = 0.359697
Epoch 211
Validation prc-auc = 0.356683
Epoch 212
Validation prc-auc = 0.346341
Epoch 213
Validation prc-auc = 0.354474
Epoch 214
Loss = 6.9179e-02, PNorm = 32.6422, GNorm = 2.5312, lr_0 = 7.0147e-04
Validation prc-auc = 0.357356
Epoch 215
Validation prc-auc = 0.348014
Epoch 216
Validation prc-auc = 0.346078
Epoch 217
Validation prc-auc = 0.355072
Epoch 218
Validation prc-auc = 0.360906
Epoch 219
Loss = 4.9687e-02, PNorm = 32.7045, GNorm = 0.6095, lr_0 = 6.9548e-04
Validation prc-auc = 0.368625
Epoch 220
Validation prc-auc = 0.364293
Epoch 221
Validation prc-auc = 0.366234
Epoch 222
Validation prc-auc = 0.362040
Epoch 223
Validation prc-auc = 0.372331
Epoch 224
Loss = 9.7302e-02, PNorm = 32.7554, GNorm = 0.9202, lr_0 = 6.8953e-04
Validation prc-auc = 0.369184
Epoch 225
Validation prc-auc = 0.367654
Epoch 226
Validation prc-auc = 0.364532
Epoch 227
Validation prc-auc = 0.348048
Epoch 228
Validation prc-auc = 0.350144
Epoch 229
Loss = 5.1167e-02, PNorm = 32.8116, GNorm = 1.9980, lr_0 = 6.8364e-04
Validation prc-auc = 0.352351
Epoch 230
Validation prc-auc = 0.350021
Epoch 231
Validation prc-auc = 0.357407
Epoch 232
Validation prc-auc = 0.353540
Epoch 233
Validation prc-auc = 0.355961
Epoch 234
Loss = 4.6316e-02, PNorm = 32.8557, GNorm = 1.7401, lr_0 = 6.7779e-04
Validation prc-auc = 0.349751
Epoch 235
Validation prc-auc = 0.350269
Epoch 236
Validation prc-auc = 0.342545
Epoch 237
Validation prc-auc = 0.390667
Epoch 238
Validation prc-auc = 0.387945
Epoch 239
Loss = 3.5624e-02, PNorm = 32.9070, GNorm = 1.8711, lr_0 = 6.7200e-04
Validation prc-auc = 0.387146
Epoch 240
Validation prc-auc = 0.375339
Epoch 241
Validation prc-auc = 0.373663
Epoch 242
Validation prc-auc = 0.375816
Epoch 243
Validation prc-auc = 0.311125
Epoch 244
Loss = 4.8543e-02, PNorm = 32.9639, GNorm = 1.1951, lr_0 = 6.6625e-04
Validation prc-auc = 0.329412
Epoch 245
Validation prc-auc = 0.329187
Epoch 246
Validation prc-auc = 0.332275
Epoch 247
Validation prc-auc = 0.354010
Epoch 248
Validation prc-auc = 0.355770
Epoch 249
Loss = 3.7624e-02, PNorm = 33.0153, GNorm = 0.8186, lr_0 = 6.6056e-04
Validation prc-auc = 0.346049
Epoch 250
Validation prc-auc = 0.348801
Epoch 251
Validation prc-auc = 0.348023
Epoch 252
Validation prc-auc = 0.346456
Epoch 253
Validation prc-auc = 0.352210
Epoch 254
Loss = 5.7397e-02, PNorm = 33.0603, GNorm = 0.4238, lr_0 = 6.5491e-04
Validation prc-auc = 0.344133
Epoch 255
Validation prc-auc = 0.342936
Epoch 256
Validation prc-auc = 0.345279
Epoch 257
Validation prc-auc = 0.339038
Epoch 258
Validation prc-auc = 0.349729
Epoch 259
Loss = 5.5747e-02, PNorm = 33.1094, GNorm = 3.4660, lr_0 = 6.4931e-04
Validation prc-auc = 0.352601
Epoch 260
Validation prc-auc = 0.361686
Epoch 261
Validation prc-auc = 0.353978
Epoch 262
Validation prc-auc = 0.360707
Epoch 263
Validation prc-auc = 0.357930
Epoch 264
Loss = 2.6924e-02, PNorm = 33.1451, GNorm = 0.7551, lr_0 = 6.4376e-04
Validation prc-auc = 0.358470
Epoch 265
Validation prc-auc = 0.354848
Epoch 266
Validation prc-auc = 0.354174
Epoch 267
Validation prc-auc = 0.351334
Epoch 268
Validation prc-auc = 0.351923
Epoch 269
Loss = 6.0183e-02, PNorm = 33.1793, GNorm = 1.2707, lr_0 = 6.3826e-04
Validation prc-auc = 0.346141
Epoch 270
Validation prc-auc = 0.340658
Epoch 271
Validation prc-auc = 0.345960
Epoch 272
Validation prc-auc = 0.351460
Epoch 273
Validation prc-auc = 0.344755
Epoch 274
Loss = 5.4230e-02, PNorm = 33.2170, GNorm = 2.6631, lr_0 = 6.3280e-04
Validation prc-auc = 0.347561
Epoch 275
Validation prc-auc = 0.344178
Epoch 276
Validation prc-auc = 0.345561
Epoch 277
Validation prc-auc = 0.346611
Epoch 278
Validation prc-auc = 0.348069
Epoch 279
Loss = 2.6521e-02, PNorm = 33.2464, GNorm = 0.6558, lr_0 = 6.2739e-04
Validation prc-auc = 0.347769
Epoch 280
Validation prc-auc = 0.350649
Epoch 281
Validation prc-auc = 0.351681
Epoch 282
Validation prc-auc = 0.348964
Epoch 283
Validation prc-auc = 0.341340
Epoch 284
Loss = 8.1970e-02, PNorm = 33.2868, GNorm = 2.9872, lr_0 = 6.2203e-04
Validation prc-auc = 0.335941
Epoch 285
Validation prc-auc = 0.345292
Epoch 286
Validation prc-auc = 0.356684
Epoch 287
Validation prc-auc = 0.358302
Epoch 288
Validation prc-auc = 0.351809
Epoch 289
Loss = 4.5092e-02, PNorm = 33.3426, GNorm = 2.1894, lr_0 = 6.1671e-04
Validation prc-auc = 0.357107
Epoch 290
Validation prc-auc = 0.365428
Epoch 291
Validation prc-auc = 0.359785
Epoch 292
Validation prc-auc = 0.356020
Epoch 293
Validation prc-auc = 0.355565
Epoch 294
Loss = 3.8314e-02, PNorm = 33.3939, GNorm = 0.7746, lr_0 = 6.1144e-04
Validation prc-auc = 0.362144
Epoch 295
Validation prc-auc = 0.353917
Epoch 296
Validation prc-auc = 0.358212
Epoch 297
Validation prc-auc = 0.352511
Epoch 298
Validation prc-auc = 0.338930
Epoch 299
Loss = 3.8188e-02, PNorm = 33.4326, GNorm = 1.0388, lr_0 = 6.0621e-04
Validation prc-auc = 0.339166
Model 0 best validation prc-auc = 0.446344 on epoch 15
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.416984
Ensemble test prc-auc = 0.416984
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.527942
	Seed 1 ==> test prc-auc = 0.550599
	Seed 2 ==> test prc-auc = 0.503495
	Seed 3 ==> test prc-auc = 0.431431
	Seed 4 ==> test prc-auc = 0.391978
	Seed 5 ==> test prc-auc = 0.569017
	Seed 6 ==> test prc-auc = 0.423039
	Seed 7 ==> test prc-auc = 0.427165
	Seed 8 ==> test prc-auc = 0.410376
	Seed 9 ==> test prc-auc = 0.416984
Overall test prc-auc = 0.465203 +/- 0.062073
Elapsed time = 0:04:39
